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	hartrees
Energy at 0K	-515.171827
Energy at 298.15K	-515.177728
HF Energy	-514.592762
Nuclear repulsion energy	151.909093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3174	3054
2	A₁	3043	2928
3	A₁	1537	1479
4	A₁	1447	1392
5	A₁	1332	1282
6	A₁	1037	998
7	A₁	711	684
8	A₁	377	363
9	A₂	3099	2982
10	A₂	1511	1454
11	A₂	951	915
12	A₂	106	102
13	B₁	3105	2987
14	B₁	1530	1472
15	B₁	1102	1061
16	B₁	441	424
17	B₁	169	163
18	B₂	3172	3052
19	B₂	3038	2923
20	B₂	1510	1452
21	B₂	1436	1382
22	B₂	1248	1201
23	B₂	962	925
24	B₂	393	378

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.256
S2	0.000	0.000	1.384
C3	0.000	1.272	-1.071
C4	0.000	-1.272	-1.071
H5	0.000	2.157	-0.429
H6	0.000	-2.157	-0.429
H7	0.885	1.297	-1.725
H8	-0.885	1.297	-1.725
H9	-0.885	-1.297	-1.725
H10	0.885	-1.297	-1.725

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6401	1.5109	1.5109	2.1643	2.1643	2.1502	2.1502	2.1502	2.1502
S2	1.6401		2.7653	2.7653	2.8181	2.8181	3.4834	3.4834	3.4834	3.4834
C3	1.5109	2.7653		2.5443	1.0936	3.4891	1.1006	1.1006	2.7945	2.7945
C4	1.5109	2.7653	2.5443		3.4891	1.0936	2.7945	2.7945	1.1006	1.1006
H5	2.1643	2.8181	1.0936	3.4891		4.3147	1.7901	1.7901	3.7939	3.7939
H6	2.1643	2.8181	3.4891	1.0936	4.3147		3.7939	3.7939	1.7901	1.7901
H7	2.1502	3.4834	1.1006	2.7945	1.7901	3.7939		1.7691	3.1392	2.5932
H8	2.1502	3.4834	1.1006	2.7945	1.7901	3.7939	1.7691		2.5932	3.1392
H9	2.1502	3.4834	2.7945	1.1006	3.7939	1.7901	3.1392	2.5932		1.7691
H10	2.1502	3.4834	2.7945	1.1006	3.7939	1.7901	2.5932	3.1392	1.7691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.389	C1	C3	H7	109.848
C1	C3	H8	109.848	C1	C4	H6	111.389
C1	C4	H9	109.848	C1	C4	H10	109.848
S2	C1	C3	122.652	S2	C1	C4	122.652
C3	C1	C4	114.696	H5	C3	H7	109.340
H5	C3	H8	109.340	H6	C4	H9	109.340
H6	C4	H10	109.340	H7	C3	H8	106.971
H9	C4	H10	106.971

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: CCSD(T)/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: CCSD(T)/6-31G*

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)