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	hartrees
Energy at 0K	-515.153434
Energy at 298.15K	-515.159330
HF Energy	-514.593058
Nuclear repulsion energy	152.156146

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3188	3036	4.65
2	A₁	3060	2914	20.22
3	A₁	1543	1469	0.32
4	A₁	1457	1388	5.76
5	A₁	1343	1279	99.15
6	A₁	1046	996	2.85
7	A₁	718	684	0.62
8	A₁	382	364	0.37
9	A₂	3115	2966	0.00
10	A₂	1518	1445	0.00
11	A₂	956	911	0.00
12	A₂	97	92	0.00
13	B₁	3121	2972	24.37
14	B₁	1538	1464	21.52
15	B₁	1111	1058	0.02
16	B₁	446	425	1.62
17	B₁	161	153	0.50
18	B₂	3186	3034	9.30
19	B₂	3054	2908	3.29
20	B₂	1517	1445	5.30
21	B₂	1447	1378	17.29
22	B₂	1258	1198	6.52
23	B₂	969	922	0.35
24	B₂	396	377	1.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.254
S2	0.000	0.000	1.382
C3	0.000	1.270	-1.069
C4	0.000	-1.270	-1.069
H5	0.000	2.155	-0.429
H6	0.000	-2.155	-0.429
H7	0.884	1.295	-1.723
H8	-0.884	1.295	-1.723
H9	-0.884	-1.295	-1.723
H10	0.884	-1.295	-1.723

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6360	1.5091	1.5091	2.1625	2.1625	2.1479	2.1479	2.1479	2.1479
S2	1.6360		2.7606	2.7606	2.8153	2.8153	3.4779	3.4779	3.4779	3.4779
C3	1.5091	2.7606		2.5401	1.0924	3.4847	1.0993	1.0993	2.7902	2.7902
C4	1.5091	2.7606	2.5401		3.4847	1.0924	2.7902	2.7902	1.0993	1.0993
H5	2.1625	2.8153	1.0924	3.4847		4.3108	1.7874	1.7874	3.7889	3.7889
H6	2.1625	2.8153	3.4847	1.0924	4.3108		3.7889	3.7889	1.7874	1.7874
H7	2.1479	3.4779	1.0993	2.7902	1.7874	3.7889		1.7670	3.1347	2.5891
H8	2.1479	3.4779	1.0993	2.7902	1.7874	3.7889	1.7670		2.5891	3.1347
H9	2.1479	3.4779	2.7902	1.0993	3.7889	1.7874	3.1347	2.5891		1.7670
H10	2.1479	3.4779	2.7902	1.0993	3.7889	1.7874	2.5891	3.1347	1.7670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.450	C1	C3	H7	109.871
C1	C3	H8	109.871	C1	C4	H6	111.450
C1	C4	H9	109.871	C1	C4	H10	109.871
S2	C1	C3	122.691	S2	C1	C4	122.691
C3	C1	C4	114.617	H5	C3	H7	109.282
H5	C3	H8	109.282	H6	C4	H9	109.282
H6	C4	H10	109.282	H7	C3	H8	106.976
H9	C4	H10	106.976

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: QCISD/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: QCISD/6-31G*

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)