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	hartrees
Energy at 0K	-516.074335
Energy at 298.15K	-516.079995
HF Energy	-516.074335
Nuclear repulsion energy	151.176724

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3068	3060	5.42
2	A₁	2941	2934	27.69
3	A₁	1473	1469	0.99
4	A₁	1377	1374	3.23
5	A₁	1241	1238	134.77
6	A₁	983	980	10.62
7	A₁	681	679	0.29
8	A₁	370	369	0.35
9	A₂	2970	2962	0.00
10	A₂	1445	1441	0.00
11	A₂	906	904	0.00
12	A₂	43	43	0.00
13	B₁	2978	2970	32.71
14	B₁	1470	1466	25.38
15	B₁	1050	1048	0.01
16	B₁	437	436	4.11
17	B₁	143	143	0.88
18	B₂	3066	3059	15.34
19	B₂	2932	2925	2.95
20	B₂	1442	1439	4.77
21	B₂	1362	1359	18.49
22	B₂	1173	1170	12.41
23	B₂	905	902	3.28
24	B₂	381	380	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.261
S2	0.000	0.000	1.392
C3	0.000	1.278	-1.074
C4	0.000	-1.278	-1.074
H5	0.000	2.168	-0.437
H6	0.000	-2.168	-0.437
H7	0.882	1.310	-1.737
H8	-0.882	1.310	-1.737
H9	-0.882	-1.310	-1.737
H10	0.882	-1.310	-1.737

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6526	1.5150	1.5150	2.1754	2.1754	2.1620	2.1620	2.1620	2.1620
S2	1.6526		2.7775	2.7775	2.8366	2.8366	3.5052	3.5052	3.5052	3.5052
C3	1.5150	2.7775		2.5563	1.0945	3.5048	1.1038	1.1038	2.8137	2.8137
C4	1.5150	2.7775	2.5563		3.5048	1.0945	2.8137	2.8137	1.1038	1.1038
H5	2.1754	2.8366	1.0945	3.5048		4.3365	1.7901	1.7901	3.8167	3.8167
H6	2.1754	2.8366	3.5048	1.0945	4.3365		3.8167	3.8167	1.7901	1.7901
H7	2.1620	3.5052	1.1038	2.8137	1.7901	3.8167		1.7636	3.1585	2.6203
H8	2.1620	3.5052	1.1038	2.8137	1.7901	3.8167	1.7636		2.6203	3.1585
H9	2.1620	3.5052	2.8137	1.1038	3.8167	1.7901	3.1585	2.6203		1.7636
H10	2.1620	3.5052	2.8137	1.1038	3.8167	1.7901	2.6203	3.1585	1.7636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.941	C1	C3	H7	110.306
C1	C3	H8	110.306	C1	C4	H6	111.941
C1	C4	H9	110.306	C1	C4	H10	110.306
S2	C1	C3	122.470	S2	C1	C4	122.470
C3	C1	C4	115.059	H5	C3	H7	109.032
H5	C3	H8	109.032	H6	C4	H9	109.032
H6	C4	H10	109.032	H7	C3	H8	106.038
H9	C4	H10	106.038

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: BLYP/6-311G*

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	-0.132
2	S	-0.057
3	C	-0.583
4	C	-0.583
5	H	0.243
6	H	0.243
7	H	0.217
8	H	0.217
9	H	0.217
10	H	0.217

<r²>	117.617
(<r²>)^1/2	10.845

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: BLYP/6-311G*

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)