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	hartrees
Energy at 0K	-515.224052
Energy at 298.15K	-515.229922
HF Energy	-514.620716
Nuclear repulsion energy	151.536661

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3189	3021	4.37
2	A₁	3055	2894	24.04
3	A₁	1494	1415	0.01
4	A₁	1405	1331	3.86
5	A₁	1333	1262	87.26
6	A₁	1032	978	0.87
7	A₁	718	680	0.04
8	A₁	371	352	0.27
9	A₂	3118	2953	0.00
10	A₂	1469	1392	0.00
11	A₂	925	877	0.00
12	A₂	94	89	0.00
13	B₁	3123	2959	24.62
14	B₁	1490	1411	17.50
15	B₁	1076	1020	0.20
16	B₁	437	414	1.70
17	B₁	164	155	0.63
18	B₂	3187	3019	8.84
19	B₂	3049	2888	5.29
20	B₂	1462	1385	5.08
21	B₂	1400	1326	11.61
22	B₂	1239	1174	7.28
23	B₂	944	894	0.92
24	B₂	387	367	1.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.253
S2	0.000	0.000	1.387
C3	0.000	1.275	-1.073
C4	0.000	-1.275	-1.073
H5	0.000	2.168	-0.431
H6	0.000	-2.168	-0.431
H7	0.889	1.296	-1.732
H8	-0.889	1.296	-1.732
H9	-0.889	-1.296	-1.732
H10	0.889	-1.296	-1.732

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6398	1.5158	1.5158	2.1754	2.1754	2.1580	2.1580	2.1580	2.1580
S2	1.6398		2.7704	2.7704	2.8293	2.8293	3.4924	3.4924	3.4924	3.4924
C3	1.5158	2.7704		2.5498	1.1000	3.5024	1.1071	1.1071	2.7987	2.7987
C4	1.5158	2.7704	2.5498		3.5024	1.1000	2.7987	2.7987	1.1071	1.1071
H5	2.1754	2.8293	1.1000	3.5024		4.3363	1.8014	1.8014	3.8055	3.8055
H6	2.1754	2.8293	3.5024	1.1000	4.3363		3.8055	3.8055	1.8014	1.8014
H7	2.1580	3.4924	1.1071	2.7987	1.8014	3.8055		1.7785	3.1429	2.5913
H8	2.1580	3.4924	1.1071	2.7987	1.8014	3.8055	1.7785		2.5913	3.1429
H9	2.1580	3.4924	2.7987	1.1071	3.8055	1.8014	3.1429	2.5913		1.7785
H10	2.1580	3.4924	2.7987	1.1071	3.8055	1.8014	2.5913	3.1429	1.7785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.549	C1	C3	H7	109.744
C1	C3	H8	109.744	C1	C4	H6	111.549
C1	C4	H9	109.744	C1	C4	H10	109.744
S2	C1	C3	122.745	S2	C1	C4	122.745
C3	C1	C4	114.511	H5	C3	H7	109.408
H5	C3	H8	109.408	H6	C4	H9	109.408
H6	C4	H10	109.408	H7	C3	H8	106.873
H9	C4	H10	106.873

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: CCSD/cc-pVDZ

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: CCSD/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)