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	hartrees
Energy at 0K	-512.545223
Energy at 298.15K	-512.551152
HF Energy	-512.099841
Nuclear repulsion energy	151.244696

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3132	3010	3.44
2	A₁	3019	2902	15.15
3	A₁	1568	1507	2.16
4	A₁	1472	1414	1.29
5	A₁	1331	1280	87.37
6	A₁	1036	996	4.05
7	A₁	683	656	0.10
8	A₁	377	363	0.31
9	A₂	3064	2945	0.00
10	A₂	1550	1489	0.00
11	A₂	987	949	0.00
12	A₂	124	119	0.00
13	B₁	3071	2952	22.34
14	B₁	1568	1507	22.57
15	B₁	1130	1086	0.10
16	B₁	437	420	2.68
17	B₁	160	154	0.71
18	B₂	3130	3008	10.12
19	B₂	3014	2896	2.42
20	B₂	1548	1487	4.69
21	B₂	1456	1399	18.38
22	B₂	1197	1151	9.01
23	B₂	953	916	0.79
24	B₂	396	380	0.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.247
S2	0.000	0.000	1.387
C3	0.000	1.285	-1.079
C4	0.000	-1.285	-1.079
H5	0.000	2.167	-0.429
H6	0.000	-2.167	-0.429
H7	0.890	1.305	-1.728
H8	-0.890	1.305	-1.728
H9	-0.890	-1.305	-1.728
H10	0.890	-1.305	-1.728

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6345	1.5302	1.5302	2.1745	2.1745	2.1649	2.1649	2.1649	2.1649
S2	1.6345		2.7805	2.7805	2.8277	2.8277	3.4925	3.4925	3.4925	3.4925
C3	1.5302	2.7805		2.5693	1.0953	3.5120	1.1018	1.1018	2.8142	2.8142
C4	1.5302	2.7805	2.5693		3.5120	1.0953	2.8142	2.8142	1.1018	1.1018
H5	2.1745	2.8277	1.0953	3.5120		4.3337	1.7945	1.7945	3.8119	3.8119
H6	2.1745	2.8277	3.5120	1.0953	4.3337		3.8119	3.8119	1.7945	1.7945
H7	2.1649	3.4925	1.1018	2.8142	1.7945	3.8119		1.7803	3.1593	2.6099
H8	2.1649	3.4925	1.1018	2.8142	1.7945	3.8119	1.7803		2.6099	3.1593
H9	2.1649	3.4925	2.8142	1.1018	3.8119	1.7945	3.1593	2.6099		1.7803
H10	2.1649	3.4925	2.8142	1.1018	3.8119	1.7945	2.6099	3.1593	1.7803

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.739	C1	C3	H7	109.603
C1	C3	H8	109.603	C1	C4	H6	110.739
C1	C4	H9	109.603	C1	C4	H10	109.603
S2	C1	C3	122.913	S2	C1	C4	122.913
C3	C1	C4	114.175	H5	C3	H7	109.526
H5	C3	H8	109.526	H6	C4	H9	109.526
H6	C4	H10	109.526	H7	C3	H8	107.791
H9	C4	H10	107.791

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: QCISD/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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All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: QCISD/3-21G*

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)