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	hartrees
Energy at 0K	-512.499473
Energy at 298.15K	-512.505451
HF Energy	-512.100530
Nuclear repulsion energy	151.678492

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3188	3033	2.20
2	A₁	3073	2923	9.97
3	A₁	1590	1512	3.80
4	A₁	1486	1414	2.11
5	A₁	1350	1284	70.39
6	A₁	1052	1001	0.73
7	A₁	695	661	0.29
8	A₁	383	364	0.22
9	A₂	3127	2975	0.00
10	A₂	1570	1494	0.00
11	A₂	997	948	0.00
12	A₂	126	120	0.00
13	B₁	3134	2981	17.89
14	B₁	1589	1512	23.56
15	B₁	1145	1089	0.09
16	B₁	445	424	3.42
17	B₁	164	156	0.96
18	B₂	3187	3031	8.86
19	B₂	3068	2918	1.60
20	B₂	1569	1492	4.37
21	B₂	1469	1398	20.24
22	B₂	1212	1153	10.82
23	B₂	964	917	1.25
24	B₂	402	382	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.248
S2	0.000	0.000	1.383
C3	0.000	1.281	-1.075
C4	0.000	-1.281	-1.075
H5	0.000	2.159	-0.426
H6	0.000	-2.159	-0.426
H7	0.887	1.303	-1.722
H8	-0.887	1.303	-1.722
H9	-0.887	-1.303	-1.722
H10	0.887	-1.303	-1.722

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6316	1.5250	1.5250	2.1659	2.1659	2.1580	2.1580	2.1580	2.1580
S2	1.6316		2.7725	2.7725	2.8163	2.8163	3.4825	3.4825	3.4825	3.4825
C3	1.5250	2.7725		2.5624	1.0919	3.5007	1.0979	1.0979	2.8078	2.8078
C4	1.5250	2.7725	2.5624		3.5007	1.0919	2.8078	2.8078	1.0979	1.0979
H5	2.1659	2.8163	1.0919	3.5007		4.3173	1.7887	1.7887	3.8016	3.8016
H6	2.1659	2.8163	3.5007	1.0919	4.3173		3.8016	3.8016	1.7887	1.7887
H7	2.1580	3.4825	1.0979	2.8078	1.7887	3.8016		1.7739	3.1528	2.6064
H8	2.1580	3.4825	1.0979	2.8078	1.7887	3.8016	1.7739		2.6064	3.1528
H9	2.1580	3.4825	2.8078	1.0979	3.8016	1.7887	3.1528	2.6064		1.7739
H10	2.1580	3.4825	2.8078	1.0979	3.8016	1.7887	2.6064	3.1528	1.7739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.633	C1	C3	H7	109.649
C1	C3	H8	109.649	C1	C4	H6	110.633
C1	C4	H9	109.649	C1	C4	H10	109.649
S2	C1	C3	122.843	S2	C1	C4	122.843
C3	C1	C4	114.313	H5	C3	H7	109.541
H5	C3	H8	109.541	H6	C4	H9	109.541
H6	C4	H10	109.541	H7	C3	H8	107.779
H9	C4	H10	107.779

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)