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	hartrees
Energy at 0K	-30.089916
Energy at 298.15K	-30.095682
HF Energy	-29.794605
Nuclear repulsion energy	60.758742

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3166	3060	12.44
2	A₁	3023	2921	43.37
3	A₁	1523	1472	4.58
4	A₁	1448	1399	6.09
5	A₁	1313	1269	59.20
6	A₁	1032	997	0.05
7	A₁	680	657	0.21
8	A₁	363	350	0.15
9	A₂	3106	3001	0.00
10	A₂	1492	1442	0.00
11	A₂	958	926	0.00
12	A₂	62	60	0.00
13	B₁	3112	3008	78.24
14	B₁	1506	1456	33.39
15	B₁	1103	1066	0.70
16	B₁	437	422	7.37
17	B₁	152	147	0.92
18	B₂	3163	3057	32.34
19	B₂	3019	2918	14.77
20	B₂	1500	1450	6.26
21	B₂	1437	1389	16.77
22	B₂	1242	1201	10.71
23	B₂	967	934	0.19
24	B₂	387	374	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.276
S2	0.000	0.000	1.431
C3	0.000	1.307	-1.106
C4	0.000	-1.307	-1.106
H5	0.000	2.199	-0.452
H6	0.000	-2.199	-0.452
H7	0.897	1.335	-1.765
H8	-0.897	1.335	-1.765
H9	-0.897	-1.335	-1.765
H10	0.897	-1.335	-1.765

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.7073	1.5485	1.5485	2.2061	2.2061	2.1918	2.1918	2.1918	2.1918
S2	1.7073		2.8544	2.8544	2.8951	2.8951	3.5783	3.5783	3.5783	3.5783
C3	1.5485	2.8544		2.6144	1.1063	3.5668	1.1134	1.1134	2.8668	2.8668
C4	1.5485	2.8544	2.6144		3.5668	1.1063	2.8668	2.8668	1.1134	1.1134
H5	2.2061	2.8951	1.1063	3.5668		4.3981	1.8103	1.8103	3.8752	3.8752
H6	2.2061	2.8951	3.5668	1.1063	4.3981		3.8752	3.8752	1.8103	1.8103
H7	2.1918	3.5783	1.1134	2.8668	1.8103	3.8752		1.7938	3.2161	2.6693
H8	2.1918	3.5783	1.1134	2.8668	1.8103	3.8752	1.7938		2.6693	3.2161
H9	2.1918	3.5783	2.8668	1.1134	3.8752	1.8103	3.2161	2.6693		1.7938
H10	2.1918	3.5783	2.8668	1.1134	3.8752	1.8103	2.6693	3.2161	1.7938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.305	C1	C3	H7	109.769
C1	C3	H8	109.769	C1	C4	H6	111.305
C1	C4	H9	109.769	C1	C4	H10	109.769
S2	C1	C3	122.420	S2	C1	C4	122.420
C3	C1	C4	115.159	H5	C3	H7	109.291
H5	C3	H8	109.291	H6	C4	H9	109.291
H6	C4	H10	109.291	H7	C3	H8	107.328
H9	C4	H10	107.328

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: MP2/CEP-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: MP2/CEP-31G

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)