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	hartrees
Energy at 0K	-515.463176
Energy at 298.15K	-515.469001
HF Energy	-514.672031
Nuclear repulsion energy	153.735239

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3189	3034	1.16
2	A₁	3068	2919	15.17
3	A₁	1520	1446	0.26
4	A₁	1406	1338	4.09
5	A₁	1337	1272	91.14
6	A₁	1043	992	0.23
7	A₁	730	695	0.33
8	A₁	375	357	0.25
9	A₂	3121	2969	0.00
10	A₂	1486	1413	0.00
11	A₂	924	879	0.00
12	A₂	55	52	0.00
13	B₁	3127	2975	10.03
14	B₁	1511	1438	18.93
15	B₁	1081	1029	0.86
16	B₁	441	420	2.40
17	B₁	166	158	0.45
18	B₂	3187	3032	5.89
19	B₂	3063	2914	1.97
20	B₂	1476	1404	6.02
21	B₂	1389	1322	22.08
22	B₂	1245	1185	4.76
23	B₂	941	895	1.88
24	B₂	385	367	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.254
S2	0.000	0.000	1.367
C3	0.000	1.257	-1.057
C4	0.000	-1.257	-1.057
H5	0.000	2.135	-0.422
H6	0.000	-2.135	-0.422
H7	0.875	1.278	-1.707
H8	-0.875	1.278	-1.707
H9	-0.875	-1.278	-1.707
H10	0.875	-1.278	-1.707

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6212	1.4913	1.4913	2.1411	2.1411	2.1237	2.1237	2.1237	2.1237
S2	1.6212		2.7304	2.7304	2.7851	2.7851	3.4424	3.4424	3.4424	3.4424
C3	1.4913	2.7304		2.5133	1.0835	3.4502	1.0903	1.0903	2.7590	2.7590
C4	1.4913	2.7304	2.5133		3.4502	1.0835	2.7590	2.7590	1.0903	1.0903
H5	2.1411	2.7851	1.0835	3.4502		4.2691	1.7752	1.7752	3.7499	3.7499
H6	2.1411	2.7851	3.4502	1.0835	4.2691		3.7499	3.7499	1.7752	1.7752
H7	2.1237	3.4424	1.0903	2.7590	1.7752	3.7499		1.7498	3.0973	2.5557
H8	2.1237	3.4424	1.0903	2.7590	1.7752	3.7499	1.7498		2.5557	3.0973
H9	2.1237	3.4424	2.7590	1.0903	3.7499	1.7752	3.0973	2.5557		1.7498
H10	2.1237	3.4424	2.7590	1.0903	3.7499	1.7752	2.5557	3.0973	1.7498

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.544	C1	C3	H7	109.725
C1	C3	H8	109.725	C1	C4	H6	111.544
C1	C4	H9	109.725	C1	C4	H10	109.725
S2	C1	C3	122.575	S2	C1	C4	122.575
C3	C1	C4	114.850	H5	C3	H7	109.501
H5	C3	H8	109.501	H6	C4	H9	109.501
H6	C4	H10	109.501	H7	C3	H8	106.725
H9	C4	H10	106.725

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: MP2=FULL/aug-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: MP2=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)