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	hartrees
Energy at 0K	-515.309074
Energy at 298.15K
HF Energy	-514.652002
Nuclear repulsion energy	152.869622

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3208	3056	3.12
2	A₁	3072	2927	19.58
3	A₁	1521	1449	0.96
4	A₁	1423	1356	4.83
5	A₁	1335	1271	68.42
6	A₁	1045	996	0.29
7	A₁	722	688	0.55
8	A₁	378	360	0.11
9	A₂	3139	2990	0.00
10	A₂	1478	1408	0.00
11	A₂	921	878	0.00
12	A₂	22i	21i	0.00
13	B₁	3144	2995	18.75
14	B₁	1501	1430	21.96
15	B₁	1090	1038	1.99
16	B₁	435	415	2.40
17	B₁	154	146	1.06
18	B₂	3206	3054	9.09
19	B₂	3066	2921	4.15
20	B₂	1488	1417	6.94
21	B₂	1412	1345	17.82
22	B₂	1240	1182	7.57
23	B₂	952	907	1.58
24	B₂	394	375	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.254
S2	0.000	0.000	1.377
C3	0.000	1.263	-1.065
C4	0.000	-1.263	-1.065
H5	0.000	2.146	-0.433
H6	0.000	-2.146	-0.433
H7	0.878	1.283	-1.715
H8	-0.878	1.283	-1.715
H9	-0.878	-1.283	-1.715
H10	0.878	-1.283	-1.715

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6308	1.5011	1.5011	2.1532	2.1532	2.1339	2.1339	2.1339	2.1339
S2	1.6308		2.7495	2.7495	2.8075	2.8075	3.4613	3.4613	3.4613	3.4613
C3	1.5011	2.7495		2.5255	1.0858	3.4665	1.0925	1.0925	2.7702	2.7702
C4	1.5011	2.7495	2.5255		3.4665	1.0858	2.7702	2.7702	1.0925	1.0925
H5	2.1532	2.8075	1.0858	3.4665		4.2914	1.7772	1.7772	3.7643	3.7643
H6	2.1532	2.8075	3.4665	1.0858	4.2914		3.7643	3.7643	1.7772	1.7772
H7	2.1339	3.4613	1.0925	2.7702	1.7772	3.7643		1.7555	3.1091	2.5660
H8	2.1339	3.4613	1.0925	2.7702	1.7772	3.7643	1.7555		2.5660	3.1091
H9	2.1339	3.4613	2.7702	1.0925	3.7643	1.7772	3.1091	2.5660		1.7555
H10	2.1339	3.4613	2.7702	1.0925	3.7643	1.7772	2.5660	3.1091	1.7555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.682	C1	C3	H7	109.717
C1	C3	H8	109.717	C1	C4	H6	111.682
C1	C4	H9	109.717	C1	C4	H10	109.717
S2	C1	C3	122.730	S2	C1	C4	122.730
C3	C1	C4	114.541	H5	C3	H7	109.344
H5	C3	H8	109.344	H6	C4	H9	109.344
H6	C4	H10	109.344	H7	C3	H8	106.916
H9	C4	H10	106.916

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: MP2=FULL/TZVP

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: MP2=FULL/TZVP

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)