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	hartrees
Energy at 0K	-30.411495
Energy at 298.15K
HF Energy	-29.885702
Nuclear repulsion energy	62.176897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3200	3049	5.24
2	A₁	3056	2912	22.71
3	A₁	1532	1460	1.65
4	A₁	1435	1367	6.25
5	A₁	1335	1272	72.27
6	A₁	1045	995	0.45
7	A₁	713	679	0.23
8	A₁	373	355	0.16
9	A₂	3130	2983	0.00
10	A₂	1499	1428	0.00
11	A₂	928	885	0.00
12	A₂	32i	30i	0.00
13	B₁	3136	2988	28.12
14	B₁	1522	1450	25.09
15	B₁	1093	1042	1.63
16	B₁	438	417	2.97
17	B₁	148	141	0.80
18	B₂	3198	3047	10.45
19	B₂	3050	2906	5.91
20	B₂	1501	1430	7.53
21	B₂	1425	1358	21.65
22	B₂	1236	1178	6.75
23	B₂	949	904	1.15
24	B₂	388	369	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.255
S2	0.000	0.000	1.386
C3	0.000	1.279	-1.073
C4	0.000	-1.279	-1.073
H5	0.000	2.161	-0.431
H6	0.000	-2.161	-0.431
H7	0.883	1.301	-1.725
H8	-0.883	1.301	-1.725
H9	-0.883	-1.301	-1.725
H10	0.883	-1.301	-1.725

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6407	1.5183	1.5183	2.1680	2.1680	2.1525	2.1525	2.1525	2.1525
S2	1.6407		2.7715	2.7715	2.8227	2.8227	3.4857	3.4857	3.4857	3.4857
C3	1.5183	2.7715		2.5584	1.0909	3.4995	1.0978	1.0978	2.8038	2.8038
C4	1.5183	2.7715	2.5584		3.4995	1.0909	2.8038	2.8038	1.0978	1.0978
H5	2.1680	2.8227	1.0909	3.4995		4.3217	1.7876	1.7876	3.7999	3.7999
H6	2.1680	2.8227	3.4995	1.0909	4.3217		3.7999	3.7999	1.7876	1.7876
H7	2.1525	3.4857	1.0978	2.8038	1.7876	3.7999		1.7653	3.1440	2.6017
H8	2.1525	3.4857	1.0978	2.8038	1.7876	3.7999	1.7653		2.6017	3.1440
H9	2.1525	3.4857	2.8038	1.0978	3.7999	1.7876	3.1440	2.6017		1.7653
H10	2.1525	3.4857	2.8038	1.0978	3.7999	1.7876	2.6017	3.1440	1.7653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.326	C1	C3	H7	109.681
C1	C3	H8	109.681	C1	C4	H6	111.326
C1	C4	H9	109.681	C1	C4	H10	109.681
S2	C1	C3	122.595	S2	C1	C4	122.595
C3	C1	C4	114.810	H5	C3	H7	109.514
H5	C3	H8	109.514	H6	C4	H9	109.514
H6	C4	H10	109.514	H7	C3	H8	107.026
H9	C4	H10	107.026

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: MP2/CEP-121G*

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/CEP-121G*

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)