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	hartrees
Energy at 0K	-515.402863
Energy at 298.15K	-515.396308
HF Energy	-514.593988
Nuclear repulsion energy	153.254829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3336	3143	4.06
2	A₁	3202	3017	29.78
3	A₁	1637	1543	0.49
4	A₁	1557	1467	3.50
5	A₁	1422	1339	172.56
6	A₁	1115	1050	15.81
7	A₁	753	709	5.52
8	A₁	401	378	1.08
9	A₂	3243	3056	0.00
10	A₂	1612	1519	0.00
11	A₂	1015	957	0.00
12	A₂	80	75	0.00
13	B₁	3252	3064	33.97
14	B₁	1634	1540	21.36
15	B₁	1186	1118	0.11
16	B₁	485	457	0.69
17	B₁	162	153	0.25
18	B₂	3334	3141	12.41
19	B₂	3193	3008	3.10
20	B₂	1607	1514	5.12
21	B₂	1547	1458	9.33
22	B₂	1319	1242	6.79
23	B₂	1021	962	0.41
24	B₂	417	393	1.76

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	111.660	C1	C3	H7	109.716
C1	C3	H8	109.716	C1	C4	H6	111.660
C1	C4	H9	109.716	C1	C4	H10	109.716
S2	C1	C3	122.764	S2	C1	C4	122.764
C3	C1	C4	114.471	H5	C3	H7	109.331
H5	C3	H8	109.331	H6	C4	H9	109.331
H6	C4	H10	109.331	H7	C3	H8	106.971
H9	C4	H10	106.971

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: G2

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: G2

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)