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1 Electronic Supplementary Information:

2 N S S N 3 9 Scheme S. Atom numbering for thione and thiol tautomers of thioacetamide

3 absorbance N 2 Ar km/mol DFT wavenumbers / cm - Figure S igh frequency region of the infrared spectra of thioacetamide isolated in Ar and N 2 matrices compared with the spectrum calculated theoretically for the thione-amino tautomer I. Baseline of the experimental spectra was corrected; theoretical spectra were calculated at the DFT(B3LYP)/6-3++G(d,p) level, and theoretical frequencies scaled by 0.9.

4 absorbance N 2 Ar km/mol DFT wavenumbers / cm - Figure S2. The infrared spectra of thioacetamide isolated in Ar and N 2 matrices compared with the spectrum calculated theoretically for the thione-amino tautomer I. Baseline of the experimental spectra was corrected; theoretical spectra were calculated at the DFT(B3LYP)/6-3++G(d,p) level, and theoretical frequencies scaled by 0.9.

5 5 Table S. Internal coordinates used in the normal mode analysis for the thione tautomer of thioacetamide. Atom numbering as in Scheme S. S =(2 -/2 )(r 3,9 + r 3, ) S 2 =(2 -/2 )(r 3,9 - r 3, ) S 3 =r 3,2 S =r 2, S 5 =r 2, S 6 =(3 -/2 )(r,7 + r,6 + r,5 ) S 7 =(6 -/2 )(2r,5 - r,7 - r,6 ) S =(2 -/2 )(r,7 - r,6 ) S 9 =(6 -/2 )(2β,9,3 - β,2,3 - β 9,2,3 ) S 0 =(2 -/2 )(β,2,3 - β 9,2,3 ) S =(6 -/2 )(2β 3,,2 - β 3,,2 - β,,2 ) S 2 =(2 -/2 )(β 3,,2 - β,,2 ) S 3 =(2 -/2 )(β 7,5, + β 7,6, + β 5,6, - β 7,2, - β 5,2, - β 6,2, ) S =(6 -/2 )(2β 7,6, - β 7,5, - β 6,5, ) S 5 =(2 -/2 )(β 7,5, - β 6,5, ) S 6 =(6 -/2 )(2β 5,2, - β 7,2, - β 6,2, ) S 7 =(2 -/2 )(β 7,2, - β 6,2, ) S =(2 -/2 )(τ 5,,2, + τ 5,,2,3 + τ 6,,2, + τ 6,,2,3 + τ 7,,2, + τ 7,,2,3 ) S 9 =/2(τ,3,2, + τ,3,2, + τ 9,3,2, + τ 9,3,2, ) S 20 =γ 2,,3,9 S 2 =γ,3,2, ν s N 2 ν a N 2 ν CN ν C=S ν CC ν Me ν Me2 ν Me3 N 2 scis N 2 rock β CCN β C=S β Me β Me2 β Me3 β Me β Me5 τ Me τ N 2 N 2 inv γ C=S r i,j is the distance between atoms A i and A j ; β i,j,k is the angle between vectors A k A i and A k A j ; τ i,j,k,l is the dihedral angle between the plane defined by atoms A i, A j, A k and the plane defined by A j, A k, A l ; γ i,j,k,l is the angle between the vector A k A i and the plane defined by atoms A j, A k, A l.

6 6 Table S2. Internal coordinates used in the normal mode analysis for the thiol tautomer of thioacetamide. Atom numbering as in Scheme S. S =r 3, S 2 =r,9 S 3 =r 2,3 S =r,2 S 5 =r 2, S 6 =(3 -/2 )(r,7 + r,6 + r,5 ) S 7 =(6 -/2 )(2r,5 - r,7 - r,6 ) S =(2 -/2 )(r,7 - r,6 ) S 9 =β 7,2,3 S 0 =(6 -/2 )(2β 3,,2 - β,3,2 - β,,2 ) S =β 9,2, S 2 =(2 -/2 )(β,,2 - β,3,2 ) S 3 =(2 -/2 )(β 7,5, + β 7,6, + β 5,6, - β 7,2, - β 5,2, - β 6,2, ) S =(6 -/2 )(2β 7,6, - β 7,5, - β 6,5, ) S 5 =(2 -/2 )(β 7,5, - β 6,5, ) S 6 =(6 -/2 )(2β 5,2, - β 7,2, - β 6,2, ) S 7 =(2 -/2 )(β 7,2, - β 6,2, ) S =(2 -/2 )(τ 7,,2, + τ 7,,2,3 + τ 5,,2, + τ 5,,2,3 + τ 6,,2, + τ 6,,2,3 ) S 9 =(2 -/2 )(τ,3,2, + τ,3,2, ) S 20 =(2 -/2 )(τ 9,,2, + τ 9,,2,3 ) S 2 =γ,,2,3 ν N ν S ν C=N ν CS ν CC ν Me ν Me2 ν Me3 β N β CCN β S β CS β Me β Me2 β Me3 β Me β Me5 τ Me τ N τ S γ CS r i,j is the distance between atoms A i and A j ; β i,j,k is the angle between vectors A k A i and A k A j ; τ i,j,k,l is the dihedral angle between the plane defined by atoms A i, A j, A k and the plane defined by A j, A k, A l ; γ i,j,k,l is the angle between the vector A k A i and the plane defined by atoms A j, A k, A l.

7 7 Table S3. Experimental wavenumbers ( ~ ν / cm - ) and relative integral intensities ( I ) of the absorption bands in the spectrum of matrix isolated thioacetamide, compared with wavenumbers ( ν ~ / cm - ), absolute intensities ( A th / km mol - ) and potential energy distribution (PED / % ) theoretically calculated for the thione form I. experimental calculated Ar matrix N 2 matrix DFT(B3LYP)/6-3++G(d,p) ν ~ a I ν ~ a I ν ~ b A th PED ν a N 2 (00) sh ν s N 2 (00) 30 sh 30 sh ν Me3(99) ν Me(9) N 2 scis(90) β Me3(0) β Me2(3) β Me(0) β Me(7) ν CN(5) sh N 2 rock(0), ν CC(22), ν C=S(2) β Me5(2), β Me(36), γ C=S(0) β Me(39), β Me5(30), N 2 rock(3), ν CN(2) ΝΗ 2 rock(37), ν CC(33), ν C=S(2) overtone of N 2 inv ν C=S(9), ν CC(3), ν CN(0) τ ΝΗ 2 (2) γ C=S() β CNN(66), β C=S(9) 376 sh β C=S(72), β CCN(7) N 2 inv(90), τ N 2 (0) 6 τ Me(99) a Wavenumbers of the strongest bands are underlined. b Theoretical frequencies have been scaled by 0.9. PED s lower than 0% are not included. sh - shoulder

8 Table S Normal mode frequencies ( ν ~ ), potential energy distribution (PED) and absolute intensities (A th ) of the theoretically predicted (DFT(B3LYP)/6-3++G(d,p)) IR bands for the form II of the thiol tautomer of thioacetamide. mode No. ~ ν a cm - th A km mol - b PED % approximate assignment Q Q2 Q3 Q Q5 Q6 Q7 Q Q9 Q0 Q Q2 Q3 Q Q5 Q6 Q7 Q Q9 Q20 Q ν N(00) ν Me2(00) ν Me3(00) ν Me(00) ν S(00) ν C=N(7) β Me2(90) β Me3(95) β Me(95) β N(65), β CCN() β Me(55), β N(26) β Me5(73), τ N(), γ CS(5) β S(3), ν CC(30), β Me(),ν C=N(0) β S(59), ν CC(29), β Me(0) τ N(90) ν CS(60), β CCN(7), ν CC() γ CS(9), β Me5(0) β CCN(5), ν CS(27), β CS() τ S(96) β CS(75), β CCN(6) τ Me(9) N str S str C=N str Me umbr N bend CC str, S bend S bend N tors CS str CS wagg CCN bend, CS str S tors CS bend Me twist a Frequencies have been scaled by 0.9. b Internal coordinates used in PED analysis are defined in Table S2. PED's lower than 0% not included. Abbreviations: str - stretching; bend - bending; umbr - umbrella; rock - rocking; tors - torsion; wagg - wagging; twist - twisting.

9 9 Table S5 Normal mode frequencies ( ν ~ ), potential energy distribution (PED) and absolute intensities (A th ) of the theoretically predicted (DFT(B3LYP)/6-3++G(d,p)) IR bands for the form III of the thiol tautomer of thioacetamide. mode No. ~ ν a cm - th A km mol - b PED % approximate assignment Q Q2 Q3 Q Q5 Q6 Q7 Q Q9 Q0 Q Q2 Q3 Q Q5 Q6 Q7 Q Q9 Q20 Q ν N(00) ν Me2(00) ν Me3(00) ν Me(00) ν S(00) ν C=N() β Me2(90) β Me3(93) β Me(96) β N(63), β CCN() β Me(52), β N(2) β Me5(73), τ N(2) β S(5), ν CC(7), β Me(3) β S(), ν CC(39), β Me(0) τ N(9) ν CS(56), β CCN(), ν CC() γ CS(7), β Me5(0) β CCN(55), ν CS(30), β CS() β CS(2), β CCN() τ S(7) τ Me(92) N str S str C=N str Me umbr N bend CC str, S bend S bend N tors CS str CS wagg CCN bend, CS str CS bend S tors Me twist a Frequencies have been scaled by 0.9. b Internal coordinates used in PED analysis are defined in Table S2. PED's lower than 0% not included. Abbreviations: str - stretching; bend - bending; umbr - umbrella; rock - rocking; tors - torsion; wagg - wagging; twist - twisting.

10 0 Table S6 Normal mode frequencies ( ν ~ ), potential energy distribution (PED) and absolute intensities (A th ) of the theoretically predicted (DFT(B3LYP)/6-3++G(d,p)) IR bands for the form IV of the thiol tautomer of thioacetamide. mode No. ~ ν a cm - th A km mol - b PED % approximate assignment Q Q2 Q3 Q Q5 Q6 Q7 Q Q9 Q0 Q Q2 Q3 Q Q5 Q6 Q7 Q Q9 Q20 Q ν N(00) ν Me2(97) ν Me3(00) ν Me(96) ν S(00) ν C=N(6) β Me3(92) β Me2(92) β Me(9) β N(65) β Me(57), β N(7) β Me5(75), τ N(0) ν CC(35), β S(3), β N() β S(6), ν CC(29) τ N() ν CS(53), β CCN(2), ν CC(0) γ CS(9), β Me5() β CCN(0), ν CS(37), β CS(9) β CS(72), β CCN() τ S(96) τ Me(96) N str S str C=N str Me umbr N bend CC str, S bend S bend N tors CS str CS wagg CCN bend, CS str CS bend S tors Me twist a Frequencies have been scaled by 0.9. b Internal coordinates used in PED analysis are defined in Table S2. PED's lower than 0% not included. Abbreviations: str - stretching; bend - bending; umbr - umbrella; rock - rocking; tors - torsion; wagg - wagging; twist - twisting.

11 Table S7 Normal mode frequencies ( ν ~ ), potential energy distribution (PED) and absolute intensities (A th ) of the theoretically predicted (DFT(B3LYP)/6-3++G(d,p)) IR bands for the form V of the thiol tautomer of thioacetamide. mode No. ~ ν a cm - th A km mol - b PED % approximate assignment Q Q2 Q3 Q Q5 Q6 Q7 Q Q9 Q0 Q Q2 Q3 Q Q5 Q6 Q7 Q Q9 Q20 Q ν N(00) ν Me2(97) ν Me3(00) ν Me(97) ν S(00) ν C=N(6) β Me3(93) β Me2(92) β Me(9) β N(65) β Me(56), β N(20) β Me5(75), τ N(2) ν CC(3), β S(25), β Me(), β N() β S(6), ν CC(26) τ N(5) ν CS(53), β CCN(26), ν CC(2) γ CS(5), β Me5(0) β CCN(9), ν CS(3) β CS(3), β CCN(0) τ Me(60), τ S(5), τ Me(0) N str S str C=N str Me umbr N bend CC str, S bend S bend N tors CS str CS wagg CCN bend, CS str CS bend S tors Me twist a Frequencies have been scaled by 0.9. b Internal coordinates used in PED analysis are defined in Table S2. PED's lower than 0% not included. Abbreviations: str - stretching; bend - bending; umbr - umbrella; rock - rocking; tors - torsion; wagg - wagging; twist - twisting.

12 2 Table S. Optimized geometries of thione and thiol isomers of thiourea obtained at MP2/6-3++G(d,p) level of calculation. Isomers I II III IV V Bond lengths (Å) C - C C2 - N C2 - S N S N C C C Angles (deg) C - C2 - N C - C2 -S C2 - S C2 - N3-9.7 C2 - N N C2 - C C2 - C C2 - C Dihedral angles (deg) C - C2 - N3 - S N3 - C C - C2 - S C - C2 - N N3 - C2 - C N3 - C2 - C N3 - C2 - C

13 3 Table S9. Relative electronic ( E el ), zero-point vibrational ( ZPE), and total [ E tot = E el + ZPE(DFT)] energies of thioacetamide isomers. The energy of the thione-amino I form was taken as reference. The calculations were carried out with 6-3++G(d,p) basis set. All data in kj mol -. Isomer II III IV V E el (MP2) E el (DFT) ZPE(DFT) , E tot (MP2) E tot (DFT)

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