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	hartrees
Energy at 0K	-508.846265
Energy at 298.15K	-508.852236
HF Energy	-508.846265
Nuclear repulsion energy	152.888731

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3754	3066	0.00
2	A₁	3553	2901	1.24
3	A₁	1831	1495	0.14
4	A₁	1722	1406	0.04
5	A₁	1634	1334	79.81
6	A₁	1206	984	0.05
7	A₁	818	668	1.12
8	A₁	401	327	0.23
9	A₂	3718	3036	0.00
10	A₂	1814	1482	0.00
11	A₂	1121	915	0.00
12	A₂	134	110	0.00
13	B₁	3720	3037	0.74
14	B₁	1822	1488	6.49
15	B₁	1274	1041	1.17
16	B₁	477	390	0.36
17	B₁	176	144	0.30
18	B₂	3753	3064	0.90
19	B₂	3551	2900	0.09
20	B₂	1817	1483	0.24
21	B₂	1711	1397	0.43
22	B₂	1410	1151	24.81
23	B₂	1125	919	0.07
24	B₂	422	344	2.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.217
S2	0.000	0.000	1.369
C3	0.000	1.276	-1.071
C4	0.000	-1.276	-1.071
H5	0.000	2.165	-0.449
H6	0.000	-2.165	-0.449
H7	0.877	1.301	-1.714
H8	-0.877	1.301	-1.714
H9	-0.877	-1.301	-1.714
H10	0.877	-1.301	-1.714

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5859	1.5349	1.5349	2.1778	2.1778	2.1685	2.1685	2.1685	2.1685
S2	1.5859		2.7529	2.7529	2.8275	2.8275	3.4592	3.4592	3.4592	3.4592
C3	1.5349	2.7529		2.5512	1.0853	3.4966	1.0882	1.0882	2.7965	2.7965
C4	1.5349	2.7529	2.5512		3.4966	1.0853	2.7965	2.7965	1.0882	1.0882
H5	2.1778	2.8275	1.0853	3.4966		4.3308	1.7656	1.7656	3.7924	3.7924
H6	2.1778	2.8275	3.4966	1.0853	4.3308		3.7924	3.7924	1.7656	1.7656
H7	2.1685	3.4592	1.0882	2.7965	1.7656	3.7924		1.7544	3.1376	2.6012
H8	2.1685	3.4592	1.0882	2.7965	1.7656	3.7924	1.7544		2.6012	3.1376
H9	2.1685	3.4592	2.7965	1.0882	3.7924	1.7656	3.1376	2.6012		1.7544
H10	2.1685	3.4592	2.7965	1.0882	3.7924	1.7656	2.6012	3.1376	1.7544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.280	C1	C3	H7	110.364
C1	C3	H8	110.364	C1	C4	H6	111.280
C1	C4	H9	110.364	C1	C4	H10	110.364
S2	C1	C3	123.791	S2	C1	C4	123.791
C3	C1	C4	112.418	H5	C3	H7	108.647
H5	C3	H8	108.647	H6	C4	H9	108.647
H6	C4	H10	108.647	H7	C3	H8	107.432
H9	C4	H10	107.432

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: HF/STO-3G

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	-0.076
2	S	0.064
3	C	-0.194
4	C	-0.194
5	H	0.068
6	H	0.068
7	H	0.066
8	H	0.066
9	H	0.066
10	H	0.066

<r²>	113.525
(<r²>)^1/2	10.655

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: HF/STO-3G

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)