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	hartrees
Energy at 0K	-515.259719
Energy at 298.15K	-515.265621
HF Energy	-514.615971
Nuclear repulsion energy	152.924698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3231	3051	0.87
2	A₁	3092	2921	8.46
3	A₁	1520	1436	0.19
4	A₁	1414	1336	3.40
5	A₁	1336	1262	90.42
6	A₁	1042	984	0.11
7	A₁	723	683	0.22
8	A₁	371	351	0.32
9	A₂	3164	2988	0.00
10	A₂	1492	1409	0.00
11	A₂	929	878	0.00
12	A₂	100	95	0.00
13	B₁	3169	2993	7.84
14	B₁	1515	1431	18.98
15	B₁	1084	1024	0.00
16	B₁	445	420	1.85
17	B₁	171	161	0.68
18	B₂	3229	3050	3.75
19	B₂	3087	2916	1.12
20	B₂	1487	1404	4.74
21	B₂	1404	1326	17.19
22	B₂	1239	1170	8.10
23	B₂	945	893	0.98
24	B₂	389	367	1.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.251
S2	0.000	0.000	1.374
C3	0.000	1.265	-1.063
C4	0.000	-1.265	-1.063
H5	0.000	2.149	-0.429
H6	0.000	-2.149	-0.429
H7	0.877	1.285	-1.717
H8	-0.877	1.285	-1.717
H9	-0.877	-1.285	-1.717
H10	0.877	-1.285	-1.717

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6246	1.5037	1.5037	2.1564	2.1564	2.1379	2.1379	2.1379	2.1379
S2	1.6246		2.7458	2.7458	2.8051	2.8051	3.4602	3.4602	3.4602	3.4602
C3	1.5037	2.7458		2.5309	1.0874	3.4728	1.0942	1.0942	2.7754	2.7754
C4	1.5037	2.7458	2.5309		3.4728	1.0874	2.7754	2.7754	1.0942	1.0942
H5	2.1564	2.8051	1.0874	3.4728		4.2980	1.7815	1.7815	3.7712	3.7712
H6	2.1564	2.8051	3.4728	1.0874	4.2980		3.7712	3.7712	1.7815	1.7815
H7	2.1379	3.4602	1.0942	2.7754	1.7815	3.7712		1.7546	3.1122	2.5705
H8	2.1379	3.4602	1.0942	2.7754	1.7815	3.7712	1.7546		2.5705	3.1122
H9	2.1379	3.4602	2.7754	1.0942	3.7712	1.7815	3.1122	2.5705		1.7546
H10	2.1379	3.4602	2.7754	1.0942	3.7712	1.7815	2.5705	3.1122	1.7546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.645	C1	C3	H7	109.749
C1	C3	H8	109.749	C1	C4	H6	111.645
C1	C4	H9	109.749	C1	C4	H10	109.749
S2	C1	C3	122.695	S2	C1	C4	122.695
C3	C1	C4	114.610	H5	C3	H7	109.486
H5	C3	H8	109.486	H6	C4	H9	109.486
H6	C4	H10	109.486	H7	C3	H8	106.593
H9	C4	H10	106.593

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)