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	hartrees
Energy at 0K	-516.191432
Energy at 298.15K	-516.197279
HF Energy	-516.191432
Nuclear repulsion energy	152.817006

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3141	3039	2.23
2	A₁	3015	2917	21.41
3	A₁	1493	1445	0.15
4	A₁	1401	1355	2.46
5	A₁	1288	1246	139.25
6	A₁	1017	984	7.47
7	A₁	708	685	0.31
8	A₁	375	363	0.69
9	A₂	3048	2949	0.00
10	A₂	1466	1418	0.00
11	A₂	924	894	0.00
12	A₂	82	80	0.00
13	B₁	3056	2956	15.85
14	B₁	1489	1441	17.78
15	B₁	1077	1042	0.34
16	B₁	450	435	2.04
17	B₁	158	153	0.50
18	B₂	3139	3037	8.60
19	B₂	3007	2909	1.57
20	B₂	1459	1411	6.57
21	B₂	1388	1343	18.46
22	B₂	1213	1174	8.36
23	B₂	931	901	3.61
24	B₂	387	374	1.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.256
S2	0.000	0.000	1.376
C3	0.000	1.266	-1.062
C4	0.000	-1.266	-1.062
H5	0.000	2.147	-0.428
H6	0.000	-2.147	-0.428
H7	0.875	1.291	-1.718
H8	-0.875	1.291	-1.718
H9	-0.875	-1.291	-1.718
H10	0.875	-1.291	-1.718

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6319	1.5006	1.5006	2.1542	2.1542	2.1377	2.1377	2.1377	2.1377
S2	1.6319		2.7467	2.7467	2.8046	2.8046	3.4647	3.4647	3.4647	3.4647
C3	1.5006	2.7467		2.5319	1.0855	3.4715	1.0942	1.0942	2.7811	2.7811
C4	1.5006	2.7467	2.5319		3.4715	1.0855	2.7811	2.7811	1.0942	1.0942
H5	2.1542	2.8046	1.0855	3.4715		4.2946	1.7784	1.7784	3.7751	3.7751
H6	2.1542	2.8046	3.4715	1.0855	4.2946		3.7751	3.7751	1.7784	1.7784
H7	2.1377	3.4647	1.0942	2.7811	1.7784	3.7751		1.7506	3.1195	2.5820
H8	2.1377	3.4647	1.0942	2.7811	1.7784	3.7751	1.7506		2.5820	3.1195
H9	2.1377	3.4647	2.7811	1.0942	3.7751	1.7784	3.1195	2.5820		1.7506
H10	2.1377	3.4647	2.7811	1.0942	3.7751	1.7784	2.5820	3.1195	1.7506

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.816	C1	C3	H7	109.956
C1	C3	H8	109.956	C1	C4	H6	111.816
C1	C4	H9	109.956	C1	C4	H10	109.956
S2	C1	C3	122.476	S2	C1	C4	122.476
C3	C1	C4	115.049	H5	C3	H7	109.353
H5	C3	H8	109.353	H6	C4	H9	109.353
H6	C4	H10	109.353	H7	C3	H8	106.248
H9	C4	H10	106.248

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: B3LYP/aug-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	0.297
2	S	-0.352
3	C	-0.645
4	C	-0.645
5	H	0.238
6	H	0.238
7	H	0.217
8	H	0.217
9	H	0.217
10	H	0.217

<r²>	115.268
(<r²>)^1/2	10.736

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)