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	hartrees
Energy at 0K	-514.841066
Energy at 298.15K	-514.847045
HF Energy	-514.516040
Nuclear repulsion energy	150.561094

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3210	3010	3.42
2	A₁	3079	2888	21.58
3	A₁	1578	1480	2.48
4	A₁	1508	1414	5.17
5	A₁	1353	1269	96.20
6	A₁	1060	994	5.90
7	A₁	710	666	1.77
8	A₁	393	368	0.57
9	A₂	3128	2933	0.00
10	A₂	1554	1457	0.00
11	A₂	997	935	0.00
12	A₂	100	94	0.00
13	B₁	3135	2940	28.70
14	B₁	1571	1473	27.30
15	B₁	1151	1079	0.07
16	B₁	459	431	2.50
17	B₁	161	151	0.67
18	B₂	3208	3008	12.95
19	B₂	3070	2879	3.02
20	B₂	1556	1459	6.94
21	B₂	1494	1401	21.27
22	B₂	1285	1206	9.69
23	B₂	1006	943	0.29
24	B₂	405	380	1.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.276
S2	0.000	0.000	1.405
C3	0.000	1.278	-1.084
C4	0.000	-1.278	-1.084
H5	0.000	2.157	-0.437
H6	0.000	-2.157	-0.437
H7	0.884	1.311	-1.735
H8	-0.884	1.311	-1.735
H9	-0.884	-1.311	-1.735
H10	0.884	-1.311	-1.735

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6809	1.5117	1.5117	2.1625	2.1625	2.1514	2.1514	2.1514	2.1514
S2	1.6809		2.7973	2.7973	2.8360	2.8360	3.5155	3.5155	3.5155	3.5155
C3	1.5117	2.7973		2.5559	1.0908	3.4948	1.0988	1.0988	2.8121	2.8121
C4	1.5117	2.7973	2.5559		3.4948	1.0908	2.8121	2.8121	1.0988	1.0988
H5	2.1625	2.8360	1.0908	3.4948		4.3130	1.7838	1.7838	3.8065	3.8065
H6	2.1625	2.8360	3.4948	1.0908	4.3130		3.8065	3.8065	1.7838	1.7838
H7	2.1514	3.5155	1.0988	2.8121	1.7838	3.8065		1.7684	3.1623	2.6217
H8	2.1514	3.5155	1.0988	2.8121	1.7838	3.8065	1.7684		2.6217	3.1623
H9	2.1514	3.5155	2.8121	1.0988	3.8065	1.7838	3.1623	2.6217		1.7684
H10	2.1514	3.5155	2.8121	1.0988	3.8065	1.7838	2.6217	3.1623	1.7684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.364	C1	C3	H7	109.997
C1	C3	H8	109.997	C1	C4	H6	111.364
C1	C4	H9	109.997	C1	C4	H10	109.997
S2	C1	C3	122.284	S2	C1	C4	122.284
C3	C1	C4	115.432	H5	C3	H7	109.109
H5	C3	H8	109.109	H6	C4	H9	109.109
H6	C4	H10	109.109	H7	C3	H8	107.164
H9	C4	H10	107.164

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: CISD/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: CISD/6-31G

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)