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	hartrees
Energy at 0K	-514.516989
Energy at 298.15K	-514.523005
HF Energy	-514.516989
Nuclear repulsion energy	151.821571

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3328	3005	1.40
2	A₁	3184	2875	25.52
3	A₁	1644	1485	0.65
4	A₁	1580	1426	7.59
5	A₁	1403	1267	153.86
6	A₁	1104	997	22.67
7	A₁	732	661	10.19
8	A₁	410	370	1.50
9	A₂	3230	2917	0.00
10	A₂	1624	1466	0.00
11	A₂	1045	943	0.00
12	A₂	70	63	0.00
13	B₁	3240	2925	25.60
14	B₁	1644	1484	34.31
15	B₁	1206	1089	0.11
16	B₁	489	441	1.49
17	B₁	153	138	0.65
18	B₂	3326	3003	11.61
19	B₂	3175	2867	1.76
20	B₂	1618	1461	11.69
21	B₂	1565	1413	19.72
22	B₂	1341	1211	9.96
23	B₂	1050	948	0.11
24	B₂	417	377	1.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.273
S2	0.000	0.000	1.395
C3	0.000	1.267	-1.076
C4	0.000	-1.267	-1.076
H5	0.000	2.140	-0.444
H6	0.000	-2.140	-0.444
H7	0.873	1.296	-1.722
H8	-0.873	1.296	-1.722
H9	-0.873	-1.296	-1.722
H10	0.873	-1.296	-1.722

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6682	1.4996	1.4996	2.1467	2.1467	2.1308	2.1308	2.1308	2.1308
S2	1.6682		2.7764	2.7764	2.8213	2.8213	3.4865	3.4865	3.4865	3.4865
C3	1.4996	2.7764		2.5338	1.0778	3.4649	1.0866	1.0866	2.7837	2.7837
C4	1.4996	2.7764	2.5338		3.4649	1.0778	2.7837	2.7837	1.0866	1.0866
H5	2.1467	2.8213	1.0778	3.4649		4.2798	1.7628	1.7628	3.7686	3.7686
H6	2.1467	2.8213	3.4649	1.0778	4.2798		3.7686	3.7686	1.7628	1.7628
H7	2.1308	3.4865	1.0866	2.7837	1.7628	3.7686		1.7465	3.1258	2.5923
H8	2.1308	3.4865	1.0866	2.7837	1.7628	3.7686	1.7465		2.5923	3.1258
H9	2.1308	3.4865	2.7837	1.0866	3.7686	1.7628	3.1258	2.5923		1.7465
H10	2.1308	3.4865	2.7837	1.0866	3.7686	1.7628	2.5923	3.1258	1.7465

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.753	C1	C3	H7	109.930
C1	C3	H8	109.930	C1	C4	H6	111.753
C1	C4	H9	109.930	C1	C4	H10	109.930
S2	C1	C3	122.348	S2	C1	C4	122.348
C3	C1	C4	115.305	H5	C3	H7	109.073
H5	C3	H8	109.073	H6	C4	H9	109.073
H6	C4	H10	109.073	H7	C3	H8	106.957
H9	C4	H10	106.957

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: HF/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	-0.221
2	S	0.003
3	C	-0.478
4	C	-0.478
5	H	0.211
6	H	0.211
7	H	0.188
8	H	0.188
9	H	0.188
10	H	0.188

<r²>	116.856
(<r²>)^1/2	10.810

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: HF/6-31G

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)