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	hartrees
Energy at 0K	-515.135374
Energy at 298.15K	-515.141322
HF Energy	-514.637851
Nuclear repulsion energy	153.190906

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3249	3006	4.95
2	A₁	3122	2889	21.63
3	A₁	1571	1454	0.02
4	A₁	1483	1372	7.49
5	A₁	1385	1282	136.95
6	A₁	1080	999	4.03
7	A₁	744	688	0.67
8	A₁	392	363	0.38
9	A₂	3173	2936	0.00
10	A₂	1537	1422	0.00
11	A₂	970	897	0.00
12	A₂	74	68	0.00
13	B₁	3180	2942	28.63
14	B₁	1561	1445	27.99
15	B₁	1131	1047	0.37
16	B₁	466	431	3.83
17	B₁	162	150	0.53
18	B₂	3247	3004	10.04
19	B₂	3114	2881	3.49
20	B₂	1537	1422	7.57
21	B₂	1473	1363	17.96
22	B₂	1278	1183	5.84
23	B₂	985	911	0.18
24	B₂	408	377	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.246
S2	0.000	0.000	1.371
C3	0.000	1.265	-1.062
C4	0.000	-1.265	-1.062
H5	0.000	2.147	-0.432
H6	0.000	-2.147	-0.432
H7	0.876	1.287	-1.712
H8	-0.876	1.287	-1.712
H9	-0.876	-1.287	-1.712
H10	0.876	-1.287	-1.712

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6168	1.5050	1.5050	2.1552	2.1552	2.1386	2.1386	2.1386	2.1386
S2	1.6168		2.7417	2.7417	2.8037	2.8037	3.4538	3.4538	3.4538	3.4538
C3	1.5050	2.7417		2.5292	1.0842	3.4694	1.0915	1.0915	2.7751	2.7751
C4	1.5050	2.7417	2.5292		3.4694	1.0842	2.7751	2.7751	1.0915	1.0915
H5	2.1552	2.8037	1.0842	3.4694		4.2942	1.7737	1.7737	3.7682	3.7682
H6	2.1552	2.8037	3.4694	1.0842	4.2942		3.7682	3.7682	1.7737	1.7737
H7	2.1386	3.4538	1.0915	2.7751	1.7737	3.7682		1.7528	3.1141	2.5740
H8	2.1386	3.4538	1.0915	2.7751	1.7737	3.7682	1.7528		2.5740	3.1141
H9	2.1386	3.4538	2.7751	1.0915	3.7682	1.7737	3.1141	2.5740		1.7528
H10	2.1386	3.4538	2.7751	1.0915	3.7682	1.7737	2.5740	3.1141	1.7528

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.659	C1	C3	H7	109.887
C1	C3	H8	109.887	C1	C4	H6	111.659
C1	C4	H9	109.887	C1	C4	H10	109.887
S2	C1	C3	122.829	S2	C1	C4	122.829
C3	C1	C4	114.343	H5	C3	H7	109.229
H5	C3	H8	109.229	H6	C4	H9	109.229
H6	C4	H10	109.229	H7	C3	H8	106.823
H9	C4	H10	106.823

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: CISD/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: CISD/6-311G*

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)