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	hartrees
Energy at 0K	-515.368197
Energy at 298.15K	-515.374088
HF Energy	-514.671944
Nuclear repulsion energy	153.075455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3192	3041	1.37
2	A₁	3056	2912	15.30
3	A₁	1511	1440	0.61
4	A₁	1402	1336	2.83
5	A₁	1326	1263	90.06
6	A₁	1035	986	0.36
7	A₁	721	687	0.35
8	A₁	370	352	0.25
9	A₂	3121	2974	0.00
10	A₂	1483	1413	0.00
11	A₂	928	884	0.00
12	A₂	97	92	0.00
13	B₁	3126	2979	10.72
14	B₁	1506	1435	18.34
15	B₁	1079	1028	1.08
16	B₁	438	417	2.33
17	B₁	170	162	0.43
18	B₂	3190	3040	6.00
19	B₂	3051	2907	2.22
20	B₂	1476	1407	5.97
21	B₂	1392	1327	19.68
22	B₂	1234	1176	5.42
23	B₂	941	897	2.13
24	B₂	384	366	0.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.254
S2	0.000	0.000	1.373
C3	0.000	1.264	-1.062
C4	0.000	-1.264	-1.062
H5	0.000	2.143	-0.425
H6	0.000	-2.143	-0.425
H7	0.877	1.283	-1.714
H8	-0.877	1.283	-1.714
H9	-0.877	-1.283	-1.714
H10	0.877	-1.283	-1.714

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6268	1.5002	1.5002	2.1501	2.1501	2.1322	2.1322	2.1322	2.1322
S2	1.6268		2.7435	2.7435	2.7979	2.7979	3.4559	3.4559	3.4559	3.4559
C3	1.5002	2.7435		2.5276	1.0856	3.4659	1.0928	1.0928	2.7710	2.7710
C4	1.5002	2.7435	2.5276		3.4659	1.0856	2.7710	2.7710	1.0928	1.0928
H5	2.1501	2.7979	1.0856	3.4659		4.2864	1.7802	1.7802	3.7637	3.7637
H6	2.1501	2.7979	3.4659	1.0856	4.2864		3.7637	3.7637	1.7802	1.7802
H7	2.1322	3.4559	1.0928	2.7710	1.7802	3.7637		1.7538	3.1076	2.5654
H8	2.1322	3.4559	1.0928	2.7710	1.7802	3.7637	1.7538		2.5654	3.1076
H9	2.1322	3.4559	2.7710	1.0928	3.7637	1.7802	3.1076	2.5654		1.7538
H10	2.1322	3.4559	2.7710	1.0928	3.7637	1.7802	2.5654	3.1076	1.7538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.497	C1	C3	H7	109.631
C1	C3	H8	109.631	C1	C4	H6	111.497
C1	C4	H9	109.631	C1	C4	H10	109.631
S2	C1	C3	122.604	S2	C1	C4	122.604
C3	C1	C4	114.792	H5	C3	H7	109.616
H5	C3	H8	109.616	H6	C4	H9	109.616
H6	C4	H10	109.616	H7	C3	H8	106.731
H9	C4	H10	106.731

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: MP2/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)