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	hartrees
Energy at 0K	-515.398429
Energy at 298.15K	-515.404296
HF Energy	-514.670263
Nuclear repulsion energy	152.776009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3175	3034	3.63
2	A₁	3048	2912	20.35
3	A₁	1514	1446	0.02
4	A₁	1419	1356	3.63
5	A₁	1324	1265	110.89
6	A₁	1035	989	3.09
7	A₁	714	682	0.38
8	A₁	370	354	0.47
9	A₂	3099	2961	0.00
10	A₂	1490	1424	0.00
11	A₂	937	896	0.00
12	A₂	84	81	0.00
13	B₁	3105	2967	20.05
14	B₁	1511	1444	17.28
15	B₁	1089	1040	0.38
16	B₁	442	423	1.42
17	B₁	162	155	0.34
18	B₂	3173	3032	8.67
19	B₂	3041	2906	2.90
20	B₂	1482	1416	5.24
21	B₂	1411	1349	15.63
22	B₂	1240	1185	5.84
23	B₂	949	906	1.57
24	B₂	385	368	1.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.253
S2	0.000	0.000	1.377
C3	0.000	1.266	-1.065
C4	0.000	-1.266	-1.065
H5	0.000	2.147	-0.430
H6	0.000	-2.147	-0.430
H7	0.878	1.286	-1.716
H8	-0.878	1.286	-1.716
H9	-0.878	-1.286	-1.716
H10	0.878	-1.286	-1.716

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6294	1.5044	1.5044	2.1542	2.1542	2.1365	2.1365	2.1365	2.1365
S2	1.6294		2.7505	2.7505	2.8061	2.8061	3.4625	3.4625	3.4625	3.4625
C3	1.5044	2.7505		2.5325	1.0856	3.4716	1.0930	1.0930	2.7760	2.7760
C4	1.5044	2.7505	2.5325		3.4716	1.0856	2.7760	2.7760	1.0930	1.0930
H5	2.1542	2.8061	1.0856	3.4716		4.2937	1.7792	1.7792	3.7690	3.7690
H6	2.1542	2.8061	3.4716	1.0856	4.2937		3.7690	3.7690	1.7792	1.7792
H7	2.1365	3.4625	1.0930	2.7760	1.7792	3.7690		1.7553	3.1132	2.5712
H8	2.1365	3.4625	1.0930	2.7760	1.7792	3.7690	1.7553		2.5712	3.1132
H9	2.1365	3.4625	2.7760	1.0930	3.7690	1.7792	3.1132	2.5712		1.7553
H10	2.1365	3.4625	2.7760	1.0930	3.7690	1.7792	2.5712	3.1132	1.7553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.535	C1	C3	H7	109.668
C1	C3	H8	109.668	C1	C4	H6	111.535
C1	C4	H9	109.668	C1	C4	H10	109.668
S2	C1	C3	122.680	S2	C1	C4	122.680
C3	C1	C4	114.640	H5	C3	H7	109.511
H5	C3	H8	109.511	H6	C4	H9	109.511
H6	C4	H10	109.511	H7	C3	H8	106.832
H9	C4	H10	106.832

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: QCISD/cc-pVTZ

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: QCISD/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)