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	hartrees
Energy at 0K	-30.365220
Energy at 298.15K	-30.371010
HF Energy	-29.875435
Nuclear repulsion energy	61.793122

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3217	3054	5.30
2	A₁	3078	2923	26.20
3	A₁	1520	1443	0.45
4	A₁	1428	1356	8.67
5	A₁	1344	1276	78.67
6	A₁	1045	992	0.02
7	A₁	717	681	0.21
8	A₁	366	348	0.17
9	A₂	3158	2999	0.00
10	A₂	1494	1419	0.00
11	A₂	944	896	0.00
12	A₂	75	71	0.00
13	B₁	3163	3003	38.30
14	B₁	1514	1437	30.44
15	B₁	1094	1038	0.11
16	B₁	435	413	3.83
17	B₁	153	145	0.69
18	B₂	3215	3052	14.13
19	B₂	3075	2919	7.45
20	B₂	1486	1411	6.02
21	B₂	1424	1352	15.72
22	B₂	1246	1183	7.61
23	B₂	951	903	0.51
24	B₂	384	365	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.254
S2	0.000	0.000	1.394
C3	0.000	1.286	-1.080
C4	0.000	-1.286	-1.080
H5	0.000	2.176	-0.434
H6	0.000	-2.176	-0.434
H7	0.890	1.303	-1.737
H8	-0.890	1.303	-1.737
H9	-0.890	-1.303	-1.737
H10	0.890	-1.303	-1.737

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6479	1.5280	1.5280	2.1833	2.1833	2.1654	2.1654	2.1654	2.1654
S2	1.6479		2.7878	2.7878	2.8414	2.8414	3.5058	3.5058	3.5058	3.5058
C3	1.5280	2.7878		2.5715	1.1000	3.5215	1.1067	1.1067	2.8154	2.8154
C4	1.5280	2.7878	2.5715		3.5215	1.1000	2.8154	2.8154	1.1067	1.1067
H5	2.1833	2.8414	1.1000	3.5215		4.3519	1.8037	1.8037	3.8203	3.8203
H6	2.1833	2.8414	3.5215	1.1000	4.3519		3.8203	3.8203	1.8037	1.8037
H7	2.1654	3.5058	1.1067	2.8154	1.8037	3.8203		1.7807	3.1563	2.6060
H8	2.1654	3.5058	1.1067	2.8154	1.8037	3.8203	1.7807		2.6060	3.1563
H9	2.1654	3.5058	2.8154	1.1067	3.8203	1.8037	3.1563	2.6060		1.7807
H10	2.1654	3.5058	2.8154	1.1067	3.8203	1.8037	2.6060	3.1563	1.7807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.315	C1	C3	H7	109.505
C1	C3	H8	109.505	C1	C4	H6	111.315
C1	C4	H9	109.505	C1	C4	H10	109.505
S2	C1	C3	122.706	S2	C1	C4	122.706
C3	C1	C4	114.588	H5	C3	H7	109.644
H5	C3	H8	109.644	H6	C4	H9	109.644
H6	C4	H10	109.644	H7	C3	H8	107.134
H9	C4	H10	107.134

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)