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	hartrees
Energy at 0K	-509.057353
Energy at 298.15K	-509.063076
HF Energy	-508.841546
Nuclear repulsion energy	149.793021

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3546	3092	0.86
2	A₁	3354	2924	1.56
3	A₁	1730	1508	1.30
4	A₁	1604	1398	0.79
5	A₁	1464	1277	19.47
6	A₁	1106	964	1.82
7	A₁	745	649	1.21
8	A₁	367	320	0.02
9	A₂	3524	3072	0.00
10	A₂	1719	1499	0.00
11	A₂	1052	917	0.00
12	A₂	133	116	0.00
13	B₁	3525	3073	4.09
14	B₁	1725	1504	4.06
15	B₁	1191	1039	0.74
16	B₁	420	366	0.89
17	B₁	162	141	0.29
18	B₂	3545	3091	2.67
19	B₂	3354	2924	1.40
20	B₂	1722	1502	0.09
21	B₂	1593	1389	0.00
22	B₂	1305	1138	24.62
23	B₂	1048	914	0.17
24	B₂	388	339	1.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.231
S2	0.000	0.000	1.402
C3	0.000	1.297	-1.094
C4	0.000	-1.297	-1.094
H5	0.000	2.200	-0.460
H6	0.000	-2.200	-0.460
H7	0.891	1.327	-1.748
H8	-0.891	1.327	-1.748
H9	-0.891	-1.327	-1.748
H10	0.891	-1.327	-1.748

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6325	1.5582	1.5582	2.2124	2.2124	2.2035	2.2035	2.2035	2.2035
S2	1.6325		2.8129	2.8129	2.8825	2.8825	3.5317	3.5317	3.5317	3.5317
C3	1.5582	2.8129		2.5941	1.1038	3.5545	1.1056	1.1056	2.8469	2.8469
C4	1.5582	2.8129	2.5941		3.5545	1.1038	2.8469	2.8469	1.1056	1.1056
H5	2.2124	2.8825	1.1038	3.5545		4.4010	1.7933	1.7933	3.8591	3.8591
H6	2.2124	2.8825	3.5545	1.1038	4.4010		3.8591	3.8591	1.7933	1.7933
H7	2.2035	3.5317	1.1056	2.8469	1.7933	3.8591		1.7829	3.1966	2.6532
H8	2.2035	3.5317	1.1056	2.8469	1.7933	3.8591	1.7829		2.6532	3.1966
H9	2.2035	3.5317	2.8469	1.1056	3.8591	1.7933	3.1966	2.6532		1.7829
H10	2.2035	3.5317	2.8469	1.1056	3.8591	1.7933	2.6532	3.1966	1.7829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.280	C1	C3	H7	110.470
C1	C3	H8	110.470	C1	C4	H6	111.280
C1	C4	H9	110.470	C1	C4	H10	110.470
S2	C1	C3	123.655	S2	C1	C4	123.655
C3	C1	C4	112.690	H5	C3	H7	108.519
H5	C3	H8	108.519	H6	C4	H9	108.519
H6	C4	H10	108.519	H7	C3	H8	107.472
H9	C4	H10	107.472

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: MP2/STO-3G

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: MP2/STO-3G

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)