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	hartrees
Energy at 0K	-126.928371
Energy at 298.15K
HF Energy	-126.928371
Nuclear repulsion energy	99.810446

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3346	3011	6.96
2	A₁	3199	2879	41.55
3	A₁	1638	1474	2.40
4	A₁	1566	1409	13.64
5	A₁	1401	1261	131.30
6	A₁	1104	993	15.06
7	A₁	725	652	8.79
8	A₁	402	362	1.38
9	A₂	3259	2933	0.00
10	A₂	1620	1458	0.00
11	A₂	1030	927	0.00
12	A₂	35i	32i	0.00
13	B₁	3269	2942	54.91
14	B₁	1639	1475	37.21
15	B₁	1198	1078	0.10
16	B₁	480	432	3.06
17	B₁	146	132	0.77
18	B₂	3343	3009	25.45
19	B₂	3191	2872	5.91
20	B₂	1613	1451	11.73
21	B₂	1554	1399	18.97
22	B₂	1342	1207	13.02
23	B₂	1044	940	0.01
24	B₂	412	371	1.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.267
S2	0.000	0.000	1.398
C3	0.000	1.272	-1.080
C4	0.000	-1.272	-1.080
H5	0.000	2.147	-0.451
H6	0.000	-2.147	-0.451
H7	0.874	1.298	-1.725
H8	-0.874	1.298	-1.725
H9	-0.874	-1.298	-1.725
H10	0.874	-1.298	-1.725

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6651	1.5094	1.5094	2.1553	2.1553	2.1384	2.1384	2.1384	2.1384
S2	1.6651		2.7851	2.7851	2.8337	2.8337	3.4925	3.4925	3.4925	3.4925
C3	1.5094	2.7851		2.5438	1.0780	3.4768	1.0864	1.0864	2.7901	2.7901
C4	1.5094	2.7851	2.5438		3.4768	1.0780	2.7901	2.7901	1.0864	1.0864
H5	2.1553	2.8337	1.0780	3.4768		4.2950	1.7627	1.7627	3.7760	3.7760
H6	2.1553	2.8337	3.4768	1.0780	4.2950		3.7760	3.7760	1.7627	1.7627
H7	2.1384	3.4925	1.0864	2.7901	1.7627	3.7760		1.7483	3.1300	2.5962
H8	2.1384	3.4925	1.0864	2.7901	1.7627	3.7760	1.7483		2.5962	3.1300
H9	2.1384	3.4925	2.7901	1.0864	3.7760	1.7627	3.1300	2.5962		1.7483
H10	2.1384	3.4925	2.7901	1.0864	3.7760	1.7627	2.5962	3.1300	1.7483

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.736	C1	C3	H7	109.860
C1	C3	H8	109.860	C1	C4	H6	111.736
C1	C4	H9	109.860	C1	C4	H10	109.860
S2	C1	C3	122.575	S2	C1	C4	122.575
C3	C1	C4	114.850	H5	C3	H7	109.058
H5	C3	H8	109.058	H6	C4	H9	109.058
H6	C4	H10	109.058	H7	C3	H8	107.153
H9	C4	H10	107.153

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: HF/LANL2DZ

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	-0.146
2	S	-0.017
3	C	-0.532
4	C	-0.532
5	H	0.229
6	H	0.229
7	H	0.192
8	H	0.192
9	H	0.192
10	H	0.192

<r²>	97.400
(<r²>)^1/2	9.869

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)