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	hartrees
Energy at 0K	-515.436954
Energy at 298.15K	-515.442875
HF Energy	-514.670537
Nuclear repulsion energy	153.684955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3203	3041	1.21
2	A₁	3078	2923	14.83
3	A₁	1519	1443	0.43
4	A₁	1405	1334	4.10
5	A₁	1336	1269	86.54
6	A₁	1038	985	0.14
7	A₁	729	692	0.37
8	A₁	374	355	0.26
9	A₂	3131	2973	0.00
10	A₂	1491	1416	0.00
11	A₂	928	881	0.00
12	A₂	98	93	0.00
13	B₁	3137	2978	12.22
14	B₁	1514	1438	19.65
15	B₁	1081	1027	0.37
16	B₁	447	425	2.18
17	B₁	173	164	0.59
18	B₂	3201	3039	6.54
19	B₂	3073	2917	1.99
20	B₂	1483	1408	6.03
21	B₂	1398	1327	22.08
22	B₂	1242	1179	5.91
23	B₂	944	896	1.96
24	B₂	389	369	1.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.253
S2	0.000	0.000	1.368
C3	0.000	1.258	-1.058
C4	0.000	-1.258	-1.058
H5	0.000	2.134	-0.425
H6	0.000	-2.134	-0.425
H7	0.873	1.277	-1.708
H8	-0.873	1.277	-1.708
H9	-0.873	-1.277	-1.708
H10	0.873	-1.277	-1.708

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6212	1.4934	1.4934	2.1413	2.1413	2.1235	2.1235	2.1235	2.1235
S2	1.6212		2.7331	2.7331	2.7880	2.7880	3.4430	3.4430	3.4430	3.4430
C3	1.4934	2.7331		2.5152	1.0813	3.4505	1.0886	1.0886	2.7581	2.7581
C4	1.4934	2.7331	2.5152		3.4505	1.0813	2.7581	2.7581	1.0886	1.0886
H5	2.1413	2.7880	1.0813	3.4505		4.2687	1.7728	1.7728	3.7473	3.7473
H6	2.1413	2.7880	3.4505	1.0813	4.2687		3.7473	3.7473	1.7728	1.7728
H7	2.1235	3.4430	1.0886	2.7581	1.7728	3.7473		1.7468	3.0937	2.5534
H8	2.1235	3.4430	1.0886	2.7581	1.7728	3.7473	1.7468		2.5534	3.0937
H9	2.1235	3.4430	2.7581	1.0886	3.7473	1.7728	3.0937	2.5534		1.7468
H10	2.1235	3.4430	2.7581	1.0886	3.7473	1.7728	2.5534	3.0937	1.7468

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.541	C1	C3	H7	109.664
C1	C3	H8	109.664	C1	C4	H6	111.541
C1	C4	H9	109.664	C1	C4	H10	109.664
S2	C1	C3	122.635	S2	C1	C4	122.635
C3	C1	C4	114.730	H5	C3	H7	109.571
H5	C3	H8	109.571	H6	C4	H9	109.571
H6	C4	H10	109.571	H7	C3	H8	106.708
H9	C4	H10	106.708

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

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

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)