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	hartrees
Energy at 0K	-516.024598
Energy at 298.15K	-516.030282
HF Energy	-516.024598
Nuclear repulsion energy	150.946808

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3089	3065	3.52
2	A₁	2953	2930	21.94
3	A₁	1466	1455	0.10
4	A₁	1370	1359	1.69
5	A₁	1244	1234	120.56
6	A₁	981	974	7.14
7	A₁	680	675	0.39
8	A₁	366	363	0.60
9	A₂	2990	2967	0.00
10	A₂	1442	1431	0.00
11	A₂	898	891	0.00
12	A₂	65	65	0.00
13	B₁	2997	2974	24.49
14	B₁	1465	1453	17.64
15	B₁	1045	1037	0.25
16	B₁	433	430	1.67
17	B₁	147	145	1.10
18	B₂	3088	3064	11.99
19	B₂	2944	2921	2.02
20	B₂	1435	1424	3.42
21	B₂	1357	1347	12.14
22	B₂	1175	1166	14.84
23	B₂	902	895	3.13
24	B₂	377	374	1.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.261
S2	0.000	0.000	1.395
C3	0.000	1.280	-1.076
C4	0.000	-1.280	-1.076
H5	0.000	2.171	-0.437
H6	0.000	-2.171	-0.437
H7	0.883	1.307	-1.740
H8	-0.883	1.307	-1.740
H9	-0.883	-1.307	-1.740
H10	0.883	-1.307	-1.740

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6561	1.5170	1.5170	2.1780	2.1780	2.1626	2.1626	2.1626	2.1626
S2	1.6561		2.7824	2.7824	2.8405	2.8405	3.5097	3.5097	3.5097	3.5097
C3	1.5170	2.7824		2.5594	1.0964	3.5092	1.1056	1.1056	2.8133	2.8133
C4	1.5170	2.7824	2.5594		3.5092	1.0964	2.8133	2.8133	1.1056	1.1056
H5	2.1780	2.8405	1.0964	3.5092		4.3418	1.7956	1.7956	3.8179	3.8179
H6	2.1780	2.8405	3.5092	1.0964	4.3418		3.8179	3.8179	1.7956	1.7956
H7	2.1626	3.5097	1.1056	2.8133	1.7956	3.8179		1.7664	3.1555	2.6148
H8	2.1626	3.5097	1.1056	2.8133	1.7956	3.8179	1.7664		2.6148	3.1555
H9	2.1626	3.5097	2.8133	1.1056	3.8179	1.7956	3.1555	2.6148		1.7664
H10	2.1626	3.5097	2.8133	1.1056	3.8179	1.7956	2.6148	3.1555	1.7664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.890	C1	C3	H7	110.110
C1	C3	H8	110.110	C1	C4	H6	111.890
C1	C4	H9	110.110	C1	C4	H10	110.110
S2	C1	C3	122.478	S2	C1	C4	122.478
C3	C1	C4	115.044	H5	C3	H7	109.255
H5	C3	H8	109.255	H6	C4	H9	109.255
H6	C4	H10	109.255	H7	C3	H8	106.045
H9	C4	H10	106.045

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: BLYP/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	0.005
2	S	-0.138
3	C	-0.301
4	C	-0.301
5	H	0.131
6	H	0.131
7	H	0.118
8	H	0.118
9	H	0.118
10	H	0.118

<r²>	117.244
(<r²>)^1/2	10.828

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: BLYP/6-31G**

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)