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	hartrees
Energy at 0K	-515.178608
Energy at 298.15K	-515.184474
HF Energy	-514.637490
Nuclear repulsion energy	152.661944

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3200	3041	3.32
2	A₁	3067	2915	16.22
3	A₁	1536	1460	1.29
4	A₁	1438	1366	6.82
5	A₁	1348	1281	86.52
6	A₁	1052	1000	0.20
7	A₁	727	691	0.48
8	A₁	383	364	0.09
9	A₂	3134	2978	0.00
10	A₂	1500	1426	0.00
11	A₂	942	895	0.00
12	A₂	71	67	0.00
13	B₁	3140	2984	20.57
14	B₁	1526	1450	29.85
15	B₁	1097	1043	0.34
16	B₁	447	424	5.31
17	B₁	160	152	0.90
18	B₂	3199	3040	7.93
19	B₂	3061	2909	3.49
20	B₂	1503	1428	7.76
21	B₂	1425	1355	24.14
22	B₂	1245	1183	6.93
23	B₂	959	911	0.41
24	B₂	398	378	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.248
S2	0.000	0.000	1.377
C3	0.000	1.267	-1.067
C4	0.000	-1.267	-1.067
H5	0.000	2.151	-0.431
H6	0.000	-2.151	-0.431
H7	0.880	1.290	-1.720
H8	-0.880	1.290	-1.720
H9	-0.880	-1.290	-1.720
H10	0.880	-1.290	-1.720

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6255	1.5082	1.5082	2.1592	2.1592	2.1453	2.1453	2.1453	2.1453
S2	1.6255		2.7527	2.7527	2.8105	2.8105	3.4680	3.4680	3.4680	3.4680
C3	1.5082	2.7527		2.5339	1.0891	3.4769	1.0958	1.0958	2.7818	2.7818
C4	1.5082	2.7527	2.5339		3.4769	1.0891	2.7818	2.7818	1.0958	1.0958
H5	2.1592	2.8105	1.0891	3.4769		4.3029	1.7820	1.7820	3.7785	3.7785
H6	2.1592	2.8105	3.4769	1.0891	4.3029		3.7785	3.7785	1.7820	1.7820
H7	2.1453	3.4680	1.0958	2.7818	1.7820	3.7785		1.7598	3.1231	2.5801
H8	2.1453	3.4680	1.0958	2.7818	1.7820	3.7785	1.7598		2.5801	3.1231
H9	2.1453	3.4680	2.7818	1.0958	3.7785	1.7820	3.1231	2.5801		1.7598
H10	2.1453	3.4680	2.7818	1.0958	3.7785	1.7820	2.5801	3.1231	1.7598

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.448	C1	C3	H7	109.930
C1	C3	H8	109.930	C1	C4	H6	111.448
C1	C4	H9	109.930	C1	C4	H10	109.930
S2	C1	C3	122.858	S2	C1	C4	122.858
C3	C1	C4	114.284	H5	C3	H7	109.295
H5	C3	H8	109.295	H6	C4	H9	109.295
H6	C4	H10	109.295	H7	C3	H8	106.827
H9	C4	H10	106.827

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)