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	hartrees
Energy at 0K	-515.196275
Energy at 298.15K	-515.202187
HF Energy	-514.592839
Nuclear repulsion energy	151.994698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3178	3056
2	A₁	3048	2931
3	A₁	1538	1479
4	A₁	1446	1391
5	A₁	1334	1283
6	A₁	1038	998
7	A₁	711	684
8	A₁	378	364
9	A₂	3109	2989
10	A₂	1513	1455
11	A₂	952	915
12	A₂	106	102
13	B₁	3114	2994
14	B₁	1532	1473
15	B₁	1104	1061
16	B₁	444	427
17	B₁	172	165
18	B₂	3177	3055
19	B₂	3043	2926
20	B₂	1511	1453
21	B₂	1436	1381
22	B₂	1246	1199
23	B₂	961	924
24	B₂	394	379

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.256
S2	0.000	0.000	1.384
C3	0.000	1.270	-1.071
C4	0.000	-1.270	-1.071
H5	0.000	2.156	-0.430
H6	0.000	-2.156	-0.430
H7	0.884	1.296	-1.725
H8	-0.884	1.296	-1.725
H9	-0.884	-1.296	-1.725
H10	0.884	-1.296	-1.725

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6395	1.5094	1.5094	2.1633	2.1633	2.1494	2.1494	2.1494	2.1494
S2	1.6395		2.7640	2.7640	2.8179	2.8179	3.4825	3.4825	3.4825	3.4825
C3	1.5094	2.7640		2.5406	1.0935	3.4860	1.1001	1.1001	2.7916	2.7916
C4	1.5094	2.7640	2.5406		3.4860	1.0935	2.7916	2.7916	1.1001	1.1001
H5	2.1633	2.8179	1.0935	3.4860		4.3126	1.7889	1.7889	3.7913	3.7913
H6	2.1633	2.8179	3.4860	1.0935	4.3126		3.7913	3.7913	1.7889	1.7889
H7	2.1494	3.4825	1.1001	2.7916	1.7889	3.7913		1.7677	3.1366	2.5910
H8	2.1494	3.4825	1.1001	2.7916	1.7889	3.7913	1.7677		2.5910	3.1366
H9	2.1494	3.4825	2.7916	1.1001	3.7913	1.7889	3.1366	2.5910		1.7677
H10	2.1494	3.4825	2.7916	1.1001	3.7913	1.7889	2.5910	3.1366	1.7677

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.430	C1	C3	H7	109.919
C1	C3	H8	109.919	C1	C4	H6	111.430
C1	C4	H9	109.919	C1	C4	H10	109.919
S2	C1	C3	122.693	S2	C1	C4	122.693
C3	C1	C4	114.613	H5	C3	H7	109.276
H5	C3	H8	109.276	H6	C4	H9	109.276
H6	C4	H10	109.276	H7	C3	H8	106.911
H9	C4	H10	106.911

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: MP4=FULL/6-31G*

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: MP4=FULL/6-31G*

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)