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	hartrees
Energy at 0K	-515.774583
Energy at 298.15K	-515.780311
HF Energy	-515.774583
Nuclear repulsion energy	151.445000

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3103	3085	1.57
2	A₁	2956	2939	17.50
3	A₁	1417	1409	0.66
4	A₁	1317	1309	4.89
5	A₁	1249	1241	128.10
6	A₁	980	974	2.02
7	A₁	704	700	0.09
8	A₁	363	361	0.51
9	A₂	3010	2993	0.00
10	A₂	1381	1373	0.00
11	A₂	867	862	0.00
12	A₂	82	81	0.00
13	B₁	3016	2998	12.83
14	B₁	1406	1398	20.06
15	B₁	1014	1008	0.41
16	B₁	432	430	2.28
17	B₁	158	157	1.83
18	B₂	3102	3084	7.21
19	B₂	2948	2931	2.31
20	B₂	1373	1365	7.09
21	B₂	1314	1306	24.10
22	B₂	1192	1185	11.29
23	B₂	889	884	2.87
24	B₂	377	374	1.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.264
S2	0.000	0.000	1.387
C3	0.000	1.273	-1.068
C4	0.000	-1.273	-1.068
H5	0.000	2.167	-0.421
H6	0.000	-2.167	-0.421
H7	0.887	1.302	-1.739
H8	-0.887	1.302	-1.739
H9	-0.887	-1.302	-1.739
H10	0.887	-1.302	-1.739

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6510	1.5063	1.5063	2.1730	2.1730	2.1586	2.1586	2.1586	2.1586
S2	1.6510		2.7661	2.7661	2.8225	2.8225	3.5009	3.5009	3.5009	3.5009
C3	1.5063	2.7661		2.5469	1.1038	3.5012	1.1127	1.1127	2.8057	2.8057
C4	1.5063	2.7661	2.5469		3.5012	1.1038	2.8057	2.8057	1.1127	1.1127
H5	2.1730	2.8225	1.1038	3.5012		4.3347	1.8092	1.8092	3.8162	3.8162
H6	2.1730	2.8225	3.5012	1.1038	4.3347		3.8162	3.8162	1.8092	1.8092
H7	2.1586	3.5009	1.1127	2.8057	1.8092	3.8162		1.7749	3.1519	2.6046
H8	2.1586	3.5009	1.1127	2.8057	1.8092	3.8162	1.7749		2.6046	3.1519
H9	2.1586	3.5009	2.8057	1.1127	3.8162	1.8092	3.1519	2.6046		1.7749
H10	2.1586	3.5009	2.8057	1.1127	3.8162	1.8092	2.6046	3.1519	1.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.797	C1	C3	H7	110.109
C1	C3	H8	110.109	C1	C4	H6	111.797
C1	C4	H9	110.109	C1	C4	H10	110.109
S2	C1	C3	122.283	S2	C1	C4	122.283
C3	C1	C4	115.434	H5	C3	H7	109.424
H5	C3	H8	109.424	H6	C4	H9	109.424
H6	C4	H10	109.424	H7	C3	H8	105.798
H9	C4	H10	105.798

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: PBEPBE/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	-0.214
2	S	-0.141
3	C	0.014
4	C	0.014
5	H	0.051
6	H	0.051
7	H	0.056
8	H	0.056
9	H	0.056
10	H	0.056

<r²>	116.357
(<r²>)^1/2	10.787

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)