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	hartrees
Energy at 0K	-513.231883
Energy at 298.15K	-513.237765
HF Energy	-513.231883
Nuclear repulsion energy	151.503820

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3191	3074	0.19
2	A₁	3050	2938	7.95
3	A₁	1548	1491	1.73
4	A₁	1453	1399	10.36
5	A₁	1307	1259	139.79
6	A₁	1031	993	7.31
7	A₁	702	676	1.32
8	A₁	385	371	0.80
9	A₂	3095	2982	0.00
10	A₂	1522	1466	0.00
11	A₂	963	928	0.00
12	A₂	89	86	0.00
13	B₁	3103	2989	9.30
14	B₁	1548	1491	35.75
15	B₁	1110	1069	2.13
16	B₁	445	429	4.86
17	B₁	156	150	2.12
18	B₂	3190	3073	6.36
19	B₂	3042	2931	0.04
20	B₂	1515	1459	8.72
21	B₂	1436	1383	38.77
22	B₂	1247	1201	18.15
23	B₂	966	931	1.39
24	B₂	390	375	1.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.276
S2	0.000	0.000	1.396
C3	0.000	1.267	-1.075
C4	0.000	-1.267	-1.075
H5	0.000	2.146	-0.429
H6	0.000	-2.146	-0.429
H7	0.883	1.292	-1.730
H8	-0.883	1.292	-1.730
H9	-0.883	-1.292	-1.730
H10	0.883	-1.292	-1.730

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6719	1.4977	1.4977	2.1511	2.1511	2.1364	2.1364	2.1364	2.1364
S2	1.6719		2.7766	2.7766	2.8166	2.8166	3.4960	3.4960	3.4960	3.4960
C3	1.4977	2.7766		2.5337	1.0907	3.4731	1.0997	1.0997	2.7853	2.7853
C4	1.4977	2.7766	2.5337		3.4731	1.0907	2.7853	2.7853	1.0997	1.0997
H5	2.1511	2.8166	1.0907	3.4731		4.2913	1.7892	1.7892	3.7805	3.7805
H6	2.1511	2.8166	3.4731	1.0907	4.2913		3.7805	3.7805	1.7892	1.7892
H7	2.1364	3.4960	1.0997	2.7853	1.7892	3.7805		1.7654	3.1300	2.5846
H8	2.1364	3.4960	1.0997	2.7853	1.7892	3.7805	1.7654		2.5846	3.1300
H9	2.1364	3.4960	2.7853	1.0997	3.7805	1.7892	3.1300	2.5846		1.7654
H10	2.1364	3.4960	2.7853	1.0997	3.7805	1.7892	2.5846	3.1300	1.7654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.440	C1	C3	H7	109.722
C1	C3	H8	109.722	C1	C4	H6	111.440
C1	C4	H9	109.722	C1	C4	H10	109.722
S2	C1	C3	122.236	S2	C1	C4	122.236
C3	C1	C4	115.528	H5	C3	H7	109.535
H5	C3	H8	109.535	H6	C4	H9	109.535
H6	C4	H10	109.535	H7	C3	H8	106.774
H9	C4	H10	106.774

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: HSEh1PBE/3-21G

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	-0.376
2	S	0.154
3	C	-0.638
4	C	-0.638
5	H	0.259
6	H	0.259
7	H	0.245
8	H	0.245
9	H	0.245
10	H	0.245

<r²>	116.504
(<r²>)^1/2	10.794

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)