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	hartrees
Energy at 0K	-515.300311
Energy at 298.15K
HF Energy	-514.651322
Nuclear repulsion energy	151.935591

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3168	3050
2	A₁	3039	2926
3	A₁	1507	1451
4	A₁	1418	1366
5	A₁	1305	1256
6	A₁	1026	988
7	A₁	697	671
8	A₁	371	357
9	A₂	3096	2981
10	A₂	1470	1415
11	A₂	914	880
12	A₂	56i	54i
13	B₁	3102	2987
14	B₁	1494	1438
15	B₁	1080	1039
16	B₁	423	407
17	B₁	125	120
18	B₂	3166	3049
19	B₂	3032	2919
20	B₂	1482	1427
21	B₂	1406	1354
22	B₂	1222	1176
23	B₂	942	907
24	B₂	384	369

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.257
S2	0.000	0.000	1.387
C3	0.000	1.270	-1.073
C4	0.000	-1.270	-1.073
H5	0.000	2.155	-0.438
H6	0.000	-2.155	-0.438
H7	0.881	1.289	-1.725
H8	-0.881	1.289	-1.725
H9	-0.881	-1.289	-1.725
H10	0.881	-1.289	-1.725

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6440	1.5097	1.5097	2.1624	2.1624	2.1436	2.1436	2.1436	2.1436
S2	1.6440		2.7691	2.7691	2.8242	2.8242	3.4821	3.4821	3.4821	3.4821
C3	1.5097	2.7691		2.5393	1.0893	3.4827	1.0962	1.0962	2.7837	2.7837
C4	1.5097	2.7691	2.5393		3.4827	1.0893	2.7837	2.7837	1.0962	1.0962
H5	2.1624	2.8242	1.0893	3.4827		4.3094	1.7835	1.7835	3.7805	3.7805
H6	2.1624	2.8242	3.4827	1.0893	4.3094		3.7805	3.7805	1.7835	1.7835
H7	2.1436	3.4821	1.0962	2.7837	1.7835	3.7805		1.7627	3.1234	2.5785
H8	2.1436	3.4821	1.0962	2.7837	1.7835	3.7805	1.7627		2.5785	3.1234
H9	2.1436	3.4821	2.7837	1.0962	3.7805	1.7835	3.1234	2.5785		1.7627
H10	2.1436	3.4821	2.7837	1.0962	3.7805	1.7835	2.5785	3.1234	1.7627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.585	C1	C3	H7	109.668
C1	C3	H8	109.668	C1	C4	H6	111.585
C1	C4	H9	109.668	C1	C4	H10	109.668
S2	C1	C3	122.755	S2	C1	C4	122.755
C3	C1	C4	114.489	H5	C3	H7	109.388
H5	C3	H8	109.388	H6	C4	H9	109.388
H6	C4	H10	109.388	H7	C3	H8	107.036
H9	C4	H10	107.036

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: MP4/TZVP

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/TZVP

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)