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	hartrees
Energy at 0K	-515.131244
Energy at 298.15K	-515.137188
HF Energy	-514.593541
Nuclear repulsion energy	152.809534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3229	3043	2.27
2	A₁	3095	2916	13.23
3	A₁	1556	1466	1.32
4	A₁	1460	1375	6.00
5	A₁	1365	1286	74.36
6	A₁	1059	998	0.08
7	A₁	732	690	0.25
8	A₁	385	363	0.24
9	A₂	3163	2980	0.00
10	A₂	1528	1440	0.00
11	A₂	960	904	0.00
12	A₂	103	97	0.00
13	B₁	3168	2985	16.62
14	B₁	1550	1460	23.08
15	B₁	1117	1053	0.02
16	B₁	452	426	2.64
17	B₁	168	158	0.80
18	B₂	3228	3042	6.92
19	B₂	3090	2911	2.13
20	B₂	1528	1440	5.53
21	B₂	1449	1365	20.73
22	B₂	1263	1190	7.55
23	B₂	972	916	0.50
24	B₂	400	377	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.252
S2	0.000	0.000	1.375
C3	0.000	1.265	-1.064
C4	0.000	-1.265	-1.064
H5	0.000	2.148	-0.425
H6	0.000	-2.148	-0.425
H7	0.880	1.291	-1.716
H8	-0.880	1.291	-1.716
H9	-0.880	-1.291	-1.716
H10	0.880	-1.291	-1.716

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6269	1.5032	1.5032	2.1552	2.1552	2.1413	2.1413	2.1413	2.1413
S2	1.6269		2.7473	2.7473	2.8027	2.8027	3.4635	3.4635	3.4635	3.4635
C3	1.5032	2.7473		2.5306	1.0897	3.4728	1.0961	1.0961	2.7811	2.7811
C4	1.5032	2.7473	2.5306		3.4728	1.0897	2.7811	2.7811	1.0961	1.0961
H5	2.1552	2.8027	1.0897	3.4728		4.2966	1.7825	1.7825	3.7775	3.7775
H6	2.1552	2.8027	3.4728	1.0897	4.2966		3.7775	3.7775	1.7825	1.7825
H7	2.1413	3.4635	1.0961	2.7811	1.7825	3.7775		1.7608	3.1249	2.5816
H8	2.1413	3.4635	1.0961	2.7811	1.7825	3.7775	1.7608		2.5816	3.1249
H9	2.1413	3.4635	2.7811	1.0961	3.7775	1.7825	3.1249	2.5816		1.7608
H10	2.1413	3.4635	2.7811	1.0961	3.7775	1.7825	2.5816	3.1249	1.7608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.445	C1	C3	H7	109.937
C1	C3	H8	109.937	C1	C4	H6	111.445
C1	C4	H9	109.937	C1	C4	H10	109.937
S2	C1	C3	122.679	S2	C1	C4	122.679
C3	C1	C4	114.642	H5	C3	H7	109.269
H5	C3	H8	109.269	H6	C4	H9	109.269
H6	C4	H10	109.269	H7	C3	H8	106.872
H9	C4	H10	106.872

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: MP2=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: MP2=FULL/6-31G*

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)