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	hartrees
Energy at 0K	-516.111275
Energy at 298.15K	-516.117033
HF Energy	-516.111275
Nuclear repulsion energy	152.427160

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3099	3056	4.16
2	A₁	2965	2923	25.52
3	A₁	1463	1443	0.11
4	A₁	1367	1348	2.10
5	A₁	1257	1240	131.72
6	A₁	994	980	6.98
7	A₁	695	686	0.17
8	A₁	372	366	0.59
9	A₂	3004	2962	0.00
10	A₂	1435	1415	0.00
11	A₂	900	888	0.00
12	A₂	71	70	0.00
13	B₁	3011	2969	22.83
14	B₁	1459	1439	16.81
15	B₁	1049	1034	0.02
16	B₁	438	432	1.80
17	B₁	152	150	0.79
18	B₂	3097	3054	13.73
19	B₂	2956	2915	3.05
20	B₂	1429	1409	5.24
21	B₂	1354	1335	17.85
22	B₂	1188	1171	11.96
23	B₂	909	896	4.90
24	B₂	382	376	1.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.257
S2	0.000	0.000	1.380
C3	0.000	1.268	-1.065
C4	0.000	-1.268	-1.065
H5	0.000	2.152	-0.428
H6	0.000	-2.152	-0.428
H7	0.878	1.291	-1.725
H8	-0.878	1.291	-1.725
H9	-0.878	-1.291	-1.725
H10	0.878	-1.291	-1.725

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6367	1.5032	1.5032	2.1592	2.1592	2.1428	2.1428	2.1428	2.1428
S2	1.6367		2.7535	2.7535	2.8109	2.8109	3.4748	3.4748	3.4748	3.4748
C3	1.5032	2.7535		2.5357	1.0897	3.4790	1.0987	1.0987	2.7847	2.7847
C4	1.5032	2.7535	2.5357		3.4790	1.0897	2.7847	2.7847	1.0987	1.0987
H5	2.1592	2.8109	1.0897	3.4790		4.3048	1.7870	1.7870	3.7828	3.7828
H6	2.1592	2.8109	3.4790	1.0897	4.3048		3.7828	3.7828	1.7870	1.7870
H7	2.1428	3.4748	1.0987	2.7847	1.7870	3.7828		1.7562	3.1228	2.5821
H8	2.1428	3.4748	1.0987	2.7847	1.7870	3.7828	1.7562		2.5821	3.1228
H9	2.1428	3.4748	2.7847	1.0987	3.7828	1.7870	3.1228	2.5821		1.7562
H10	2.1428	3.4748	2.7847	1.0987	3.7828	1.7870	2.5821	3.1228	1.7562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.622	C1	C3	H7	109.821
C1	C3	H8	109.821	C1	C4	H6	111.622
C1	C4	H9	109.821	C1	C4	H10	109.821
S2	C1	C3	122.746	S2	C1	C4	122.746
C3	C1	C4	114.508	H5	C3	H7	109.488
H5	C3	H8	109.488	H6	C4	H9	109.488
H6	C4	H10	109.488	H7	C3	H8	106.464
H9	C4	H10	106.464

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: B97D3/cc-pVTZ

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	0.028
2	S	-0.188
3	C	-0.209
4	C	-0.209
5	H	0.107
6	H	0.107
7	H	0.091
8	H	0.091
9	H	0.091
10	H	0.091

<r²>	115.436
(<r²>)^1/2	10.744

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)