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	hartrees
Energy at 0K	-513.312613
Energy at 298.15K	-513.318534
HF Energy	-513.312613
Nuclear repulsion energy	152.532959

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3189	3060	0.65
2	A₁	3054	2931	8.58
3	A₁	1550	1488	0.61
4	A₁	1451	1393	6.28
5	A₁	1332	1278	152.01
6	A₁	1045	1003	4.86
7	A₁	717	688	0.27
8	A₁	382	367	0.50
9	A₂	3104	2979	0.00
10	A₂	1524	1463	0.00
11	A₂	964	925	0.00
12	A₂	99	95	0.00
13	B₁	3111	2986	10.37
14	B₁	1550	1488	34.55
15	B₁	1114	1069	2.06
16	B₁	452	434	4.60
17	B₁	164	157	1.98
18	B₂	3187	3059	6.66
19	B₂	3047	2924	0.26
20	B₂	1516	1455	8.22
21	B₂	1433	1375	35.12
22	B₂	1222	1172	15.14
23	B₂	956	918	1.10
24	B₂	397	381	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.248
S2	0.000	0.000	1.378
C3	0.000	1.266	-1.068
C4	0.000	-1.266	-1.068
H5	0.000	2.151	-0.429
H6	0.000	-2.151	-0.429
H7	0.884	1.284	-1.721
H8	-0.884	1.284	-1.721
H9	-0.884	-1.284	-1.721
H10	0.884	-1.284	-1.721

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6267	1.5084	1.5084	2.1589	2.1589	2.1446	2.1446	2.1446	2.1446
S2	1.6267		2.7546	2.7546	2.8100	2.8100	3.4695	3.4695	3.4695	3.4695
C3	1.5084	2.7546		2.5326	1.0914	3.4767	1.0994	1.0994	2.7770	2.7770
C4	1.5084	2.7546	2.5326		3.4767	1.0914	2.7770	2.7770	1.0994	1.0994
H5	2.1589	2.8100	1.0914	3.4767		4.3026	1.7897	1.7897	3.7750	3.7750
H6	2.1589	2.8100	3.4767	1.0914	4.3026		3.7750	3.7750	1.7897	1.7897
H7	2.1446	3.4695	1.0994	2.7770	1.7897	3.7750		1.7683	3.1177	2.5677
H8	2.1446	3.4695	1.0994	2.7770	1.7897	3.7750	1.7683		2.5677	3.1177
H9	2.1446	3.4695	2.7770	1.0994	3.7750	1.7897	3.1177	2.5677		1.7683
H10	2.1446	3.4695	2.7770	1.0994	3.7750	1.7897	2.5677	3.1177	1.7683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.275	C1	C3	H7	109.650
C1	C3	H8	109.650	C1	C4	H6	111.275
C1	C4	H9	109.650	C1	C4	H10	109.650
S2	C1	C3	122.912	S2	C1	C4	122.912
C3	C1	C4	114.175	H5	C3	H7	109.555
H5	C3	H8	109.555	H6	C4	H9	109.555
H6	C4	H10	109.555	H7	C3	H8	107.062
H9	C4	H10	107.062

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: PBE1PBE/3-21G*

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	-0.165
2	S	-0.002
3	C	-0.662
4	C	-0.662
5	H	0.259
6	H	0.259
7	H	0.244
8	H	0.244
9	H	0.244
10	H	0.244

<r²>	115.138
(<r²>)^1/2	10.730

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: PBE1PBE/3-21G*

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)