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	hartrees
Energy at 0K	-515.160442
Energy at 298.15K	-515.166302
HF Energy	-514.605589
Nuclear repulsion energy	152.758896

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3245	3052	3.01
2	A₁	3106	2922	20.37
3	A₁	1540	1448	1.62
4	A₁	1441	1355	5.95
5	A₁	1353	1273	75.33
6	A₁	1054	991	0.27
7	A₁	728	685	0.42
8	A₁	383	360	0.05
9	A₂	3179	2990	0.00
10	A₂	1506	1417	0.00
11	A₂	938	882	0.00
12	A₂	78	74	0.00
13	B₁	3184	2995	18.40
14	B₁	1526	1435	22.71
15	B₁	1096	1030	2.62
16	B₁	429	404	2.83
17	B₁	158	149	0.76
18	B₂	3244	3051	8.23
19	B₂	3101	2916	5.08
20	B₂	1510	1420	6.64
21	B₂	1430	1345	18.76
22	B₂	1251	1176	5.86
23	B₂	962	905	1.15
24	B₂	396	372	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.251
S2	0.000	0.000	1.377
C3	0.000	1.265	-1.066
C4	0.000	-1.265	-1.066
H5	0.000	2.148	-0.434
H6	0.000	-2.148	-0.434
H7	0.878	1.285	-1.716
H8	-0.878	1.285	-1.716
H9	-0.878	-1.285	-1.716
H10	0.878	-1.285	-1.716

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6282	1.5053	1.5053	2.1562	2.1562	2.1378	2.1378	2.1378	2.1378
S2	1.6282		2.7518	2.7518	2.8099	2.8099	3.4631	3.4631	3.4631	3.4631
C3	1.5053	2.7518		2.5305	1.0864	3.4718	1.0928	1.0928	2.7744	2.7744
C4	1.5053	2.7518	2.5305		3.4718	1.0864	2.7744	2.7744	1.0928	1.0928
H5	2.1562	2.8099	1.0864	3.4718		4.2969	1.7783	1.7783	3.7689	3.7689
H6	2.1562	2.8099	3.4718	1.0864	4.2969		3.7689	3.7689	1.7783	1.7783
H7	2.1378	3.4631	1.0928	2.7744	1.7783	3.7689		1.7564	3.1127	2.5698
H8	2.1378	3.4631	1.0928	2.7744	1.7783	3.7689	1.7564		2.5698	3.1127
H9	2.1378	3.4631	2.7744	1.0928	3.7689	1.7783	3.1127	2.5698		1.7564
H10	2.1378	3.4631	2.7744	1.0928	3.7689	1.7783	2.5698	3.1127	1.7564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.582	C1	C3	H7	109.717
C1	C3	H8	109.717	C1	C4	H6	111.582
C1	C4	H9	109.717	C1	C4	H10	109.717
S2	C1	C3	122.802	S2	C1	C4	122.802
C3	C1	C4	114.396	H5	C3	H7	109.378
H5	C3	H8	109.378	H6	C4	H9	109.378
H6	C4	H10	109.378	H7	C3	H8	106.956
H9	C4	H10	106.956

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: MP2/6-31+G**

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: MP2/6-31+G**

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)