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	hartrees
Energy at 0K	-516.039479
Energy at 298.15K	-516.045281
HF Energy	-516.039479
Nuclear repulsion energy	152.339255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3178	3067	1.43
2	A₁	3032	2926	17.33
3	A₁	1465	1414	0.82
4	A₁	1367	1319	6.59
5	A₁	1296	1251	136.00
6	A₁	1013	978	2.26
7	A₁	722	697	0.21
8	A₁	371	358	0.64
9	A₂	3091	2983	0.00
10	A₂	1431	1381	0.00
11	A₂	899	867	0.00
12	A₂	74	71	0.00
13	B₁	3097	2988	13.49
14	B₁	1455	1404	21.88
15	B₁	1052	1015	0.31
16	B₁	446	431	2.26
17	B₁	157	152	1.44
18	B₂	3177	3065	6.88
19	B₂	3024	2919	2.39
20	B₂	1422	1372	7.73
21	B₂	1364	1317	22.13
22	B₂	1227	1184	10.12
23	B₂	920	888	1.98
24	B₂	387	374	1.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.260
S2	0.000	0.000	1.378
C3	0.000	1.269	-1.062
C4	0.000	-1.269	-1.062
H5	0.000	2.156	-0.418
H6	0.000	-2.156	-0.418
H7	0.883	1.297	-1.725
H8	-0.883	1.297	-1.725
H9	-0.883	-1.297	-1.725
H10	0.883	-1.297	-1.725

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6380	1.5010	1.5010	2.1617	2.1617	2.1467	2.1467	2.1467	2.1467
S2	1.6380		2.7503	2.7503	2.8062	2.8062	3.4773	3.4773	3.4773	3.4773
C3	1.5010	2.7503		2.5373	1.0962	3.4845	1.1045	1.1045	2.7930	2.7930
C4	1.5010	2.7503	2.5373		3.4845	1.0962	2.7930	2.7930	1.1045	1.1045
H5	2.1617	2.8062	1.0962	3.4845		4.3118	1.7960	1.7960	3.7959	3.7959
H6	2.1617	2.8062	3.4845	1.0962	4.3118		3.7959	3.7959	1.7960	1.7960
H7	2.1467	3.4773	1.1045	2.7930	1.7960	3.7959		1.7659	3.1378	2.5936
H8	2.1467	3.4773	1.1045	2.7930	1.7960	3.7959	1.7659		2.5936	3.1378
H9	2.1467	3.4773	2.7930	1.1045	3.7959	1.7960	3.1378	2.5936		1.7659
H10	2.1467	3.4773	2.7930	1.1045	3.7959	1.7960	2.5936	3.1378	1.7659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.725	C1	C3	H7	110.019
C1	C3	H8	110.019	C1	C4	H6	111.725
C1	C4	H9	110.019	C1	C4	H10	110.019
S2	C1	C3	122.305	S2	C1	C4	122.305
C3	C1	C4	115.390	H5	C3	H7	109.386
H5	C3	H8	109.386	H6	C4	H9	109.386
H6	C4	H10	109.386	H7	C3	H8	106.146
H9	C4	H10	106.146

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: B3PW91/cc-pVDZ

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	-0.231
2	S	-0.147
3	C	-0.007
4	C	-0.007
5	H	0.064
6	H	0.064
7	H	0.066
8	H	0.066
9	H	0.066
10	H	0.066

<r²>	115.163
(<r²>)^1/2	10.731

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)