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	hartrees
Energy at 0K	-516.015602
Energy at 298.15K	-516.021399
HF Energy	-516.015602
Nuclear repulsion energy	151.575683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3211	3062	1.54
2	A₁	3059	2917	16.39
3	A₁	1533	1462	1.32
4	A₁	1449	1382	12.25
5	A₁	1314	1253	130.94
6	A₁	1031	983	5.19
7	A₁	711	678	1.95
8	A₁	377	359	0.62
9	A₂	3117	2973	0.00
10	A₂	1510	1440	0.00
11	A₂	955	911	0.00
12	A₂	60	58	0.00
13	B₁	3124	2979	17.54
14	B₁	1530	1459	34.56
15	B₁	1108	1057	0.80
16	B₁	449	428	3.28
17	B₁	142	136	1.64
18	B₂	3209	3061	10.38
19	B₂	3052	2911	1.10
20	B₂	1502	1433	9.45
21	B₂	1437	1371	35.82
22	B₂	1272	1213	14.85
23	B₂	967	923	0.78
24	B₂	389	371	1.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.279
S2	0.000	0.000	1.395
C3	0.000	1.267	-1.073
C4	0.000	-1.267	-1.073
H5	0.000	2.144	-0.430
H6	0.000	-2.144	-0.430
H7	0.879	1.302	-1.728
H8	-0.879	1.302	-1.728
H9	-0.879	-1.302	-1.728
H10	0.879	-1.302	-1.728

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6738	1.4956	1.4956	2.1491	2.1491	2.1375	2.1375	2.1375	2.1375
S2	1.6738		2.7746	2.7746	2.8153	2.8153	3.4962	3.4962	3.4962	3.4962
C3	1.4956	2.7746		2.5341	1.0876	3.4710	1.0965	1.0965	2.7929	2.7929
C4	1.4956	2.7746	2.5341		3.4710	1.0876	2.7929	2.7929	1.0965	1.0965
H5	2.1491	2.8153	1.0876	3.4710		4.2875	1.7797	1.7797	3.7856	3.7856
H6	2.1491	2.8153	3.4710	1.0876	4.2875		3.7856	3.7856	1.7797	1.7797
H7	2.1375	3.4962	1.0965	2.7929	1.7797	3.7856		1.7572	3.1412	2.6038
H8	2.1375	3.4962	1.0965	2.7929	1.7797	3.7856	1.7572		2.6038	3.1412
H9	2.1375	3.4962	2.7929	1.0965	3.7856	1.7797	3.1412	2.6038		1.7572
H10	2.1375	3.4962	2.7929	1.0965	3.7856	1.7797	2.6038	3.1412	1.7572

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.622	C1	C3	H7	110.143
C1	C3	H8	110.143	C1	C4	H6	111.622
C1	C4	H9	110.143	C1	C4	H10	110.143
S2	C1	C3	122.096	S2	C1	C4	122.096
C3	C1	C4	115.809	H5	C3	H7	109.144
H5	C3	H8	109.144	H6	C4	H9	109.144
H6	C4	H10	109.144	H7	C3	H8	106.501
H9	C4	H10	106.501

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: B1B95/6-31G

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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Number	Element	Mulliken
1	C	-0.241
2	S	0.036
3	C	-0.471
4	C	-0.471
5	H	0.201
6	H	0.201
7	H	0.186
8	H	0.186
9	H	0.186
10	H	0.186

<r²>	116.380
(<r²>)^1/2	10.788

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)