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	hartrees
Energy at 0K	-516.162454
Energy at 298.15K	-516.168219
HF Energy	-516.162454
Nuclear repulsion energy	152.394963

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3149	3042	4.69
2	A₁	3021	2919	24.40
3	A₁	1511	1461	0.29
4	A₁	1416	1368	4.89
5	A₁	1294	1250	146.03
6	A₁	1021	987	8.16
7	A₁	709	685	0.52
8	A₁	379	366	0.40
9	A₂	3055	2952	0.00
10	A₂	1481	1431	0.00
11	A₂	930	899	0.00
12	A₂	47	45	0.00
13	B₁	3063	2960	29.53
14	B₁	1507	1456	27.60
15	B₁	1082	1045	0.02
16	B₁	451	436	3.96
17	B₁	149	144	0.81
18	B₂	3147	3041	12.82
19	B₂	3012	2911	2.43
20	B₂	1478	1429	6.08
21	B₂	1403	1356	20.38
22	B₂	1218	1177	10.00
23	B₂	935	904	1.74
24	B₂	392	379	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.256
S2	0.000	0.000	1.380
C3	0.000	1.268	-1.065
C4	0.000	-1.268	-1.065
H5	0.000	2.154	-0.433
H6	0.000	-2.154	-0.433
H7	0.877	1.298	-1.723
H8	-0.877	1.298	-1.723
H9	-0.877	-1.298	-1.723
H10	0.877	-1.298	-1.723

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6357	1.5048	1.5048	2.1611	2.1611	2.1463	2.1463	2.1463	2.1463
S2	1.6357		2.7548	2.7548	2.8155	2.8155	3.4761	3.4761	3.4761	3.4761
C3	1.5048	2.7548		2.5368	1.0879	3.4801	1.0967	1.0967	2.7904	2.7904
C4	1.5048	2.7548	2.5368		3.4801	1.0879	2.7904	2.7904	1.0967	1.0967
H5	2.1611	2.8155	1.0879	3.4801		4.3076	1.7793	1.7793	3.7876	3.7876
H6	2.1611	2.8155	3.4801	1.0879	4.3076		3.7876	3.7876	1.7793	1.7793
H7	2.1463	3.4761	1.0967	2.7904	1.7793	3.7876		1.7540	3.1325	2.5954
H8	2.1463	3.4761	1.0967	2.7904	1.7793	3.7876	1.7540		2.5954	3.1325
H9	2.1463	3.4761	2.7904	1.0967	3.7876	1.7793	3.1325	2.5954		1.7540
H10	2.1463	3.4761	2.7904	1.0967	3.7876	1.7793	2.5954	3.1325	1.7540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.922	C1	C3	H7	110.198
C1	C3	H8	110.198	C1	C4	H6	111.922
C1	C4	H9	110.198	C1	C4	H10	110.198
S2	C1	C3	122.555	S2	C1	C4	122.555
C3	C1	C4	114.891	H5	C3	H7	109.073
H5	C3	H8	109.073	H6	C4	H9	109.073
H6	C4	H10	109.073	H7	C3	H8	106.202
H9	C4	H10	106.202

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: B3LYP/6-311G*

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	-0.143
2	S	-0.057
3	C	-0.612
4	C	-0.612
5	H	0.255
6	H	0.255
7	H	0.229
8	H	0.229
9	H	0.229
10	H	0.229

<r²>	115.942
(<r²>)^1/2	10.768

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)