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	hartrees
Energy at 0K	-515.174915
Energy at 298.15K	-515.180787
HF Energy	-514.621044
Nuclear repulsion energy	151.844603

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3215	3062	2.34
2	A₁	3071	2925	17.90
3	A₁	1491	1420	0.17
4	A₁	1389	1323	4.88
5	A₁	1334	1271	70.31
6	A₁	1031	982	0.00
7	A₁	724	690	0.57
8	A₁	372	354	0.17
9	A₂	3149	2999	0.00
10	A₂	1464	1394	0.00
11	A₂	917	873	0.00
12	A₂	94	89	0.00
13	B₁	3154	3004	17.00
14	B₁	1486	1415	19.83
15	B₁	1070	1019	0.09
16	B₁	438	417	2.38
17	B₁	167	159	0.98
18	B₂	3214	3061	7.00
19	B₂	3066	2921	4.28
20	B₂	1456	1387	5.59
21	B₂	1384	1318	17.07
22	B₂	1237	1178	8.18
23	B₂	937	892	1.20
24	B₂	388	370	1.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.254
S2	0.000	0.000	1.384
C3	0.000	1.272	-1.070
C4	0.000	-1.272	-1.070
H5	0.000	2.164	-0.429
H6	0.000	-2.164	-0.429
H7	0.887	1.293	-1.730
H8	-0.887	1.293	-1.730
H9	-0.887	-1.293	-1.730
H10	0.887	-1.293	-1.730

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6377	1.5114	1.5114	2.1709	2.1709	2.1533	2.1533	2.1533	2.1533
S2	1.6377		2.7644	2.7644	2.8231	2.8231	3.4862	3.4862	3.4862	3.4862
C3	1.5114	2.7644		2.5433	1.0986	3.4947	1.1054	1.1054	2.7923	2.7923
C4	1.5114	2.7644	2.5433		3.4947	1.0986	2.7923	2.7923	1.1054	1.1054
H5	2.1709	2.8231	1.0986	3.4947		4.3275	1.7991	1.7991	3.7980	3.7980
H6	2.1709	2.8231	3.4947	1.0986	4.3275		3.7980	3.7980	1.7991	1.7991
H7	2.1533	3.4862	1.1054	2.7923	1.7991	3.7980		1.7741	3.1354	2.5853
H8	2.1533	3.4862	1.1054	2.7923	1.7991	3.7980	1.7741		2.5853	3.1354
H9	2.1533	3.4862	2.7923	1.1054	3.7980	1.7991	3.1354	2.5853		1.7741
H10	2.1533	3.4862	2.7923	1.1054	3.7980	1.7991	2.5853	3.1354	1.7741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.579	C1	C3	H7	109.773
C1	C3	H8	109.773	C1	C4	H6	111.579
C1	C4	H9	109.773	C1	C4	H10	109.773
S2	C1	C3	122.714	S2	C1	C4	122.714
C3	C1	C4	114.572	H5	C3	H7	109.432
H5	C3	H8	109.432	H6	C4	H9	109.432
H6	C4	H10	109.432	H7	C3	H8	106.729
H9	C4	H10	106.729

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)