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	hartrees
Energy at 0K	-512.323408
Energy at 298.15K	-512.329406
HF Energy	-511.995703
Nuclear repulsion energy	150.871506

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3213	3024	1.41
2	A₁	3094	2912	11.93
3	A₁	1597	1503	3.02
4	A₁	1511	1422	3.54
5	A₁	1346	1267	95.47
6	A₁	1052	990	7.07
7	A₁	693	653	1.04
8	A₁	391	368	0.64
9	A₂	3133	2949	0.00
10	A₂	1578	1485	0.00
11	A₂	1007	948	0.00
12	A₂	117	111	0.00
13	B₁	3141	2956	18.86
14	B₁	1598	1504	26.95
15	B₁	1154	1086	0.04
16	B₁	452	426	3.53
17	B₁	164	155	0.90
18	B₂	3211	3022	9.44
19	B₂	3085	2904	1.11
20	B₂	1574	1482	6.03
21	B₂	1496	1408	21.35
22	B₂	1251	1178	10.93
23	B₂	992	934	0.77
24	B₂	399	375	1.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.271
S2	0.000	0.000	1.402
C3	0.000	1.276	-1.084
C4	0.000	-1.276	-1.084
H5	0.000	2.153	-0.438
H6	0.000	-2.153	-0.438
H7	0.884	1.300	-1.732
H8	-0.884	1.300	-1.732
H9	-0.884	-1.300	-1.732
H10	0.884	-1.300	-1.732

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6730	1.5126	1.5126	2.1593	2.1593	2.1456	2.1456	2.1456	2.1456
S2	1.6730		2.7938	2.7938	2.8321	2.8321	3.5056	3.5056	3.5056	3.5056
C3	1.5126	2.7938		2.5518	1.0888	3.4889	1.0962	1.0962	2.7991	2.7991
C4	1.5126	2.7938	2.5518		3.4889	1.0888	2.7991	2.7991	1.0962	1.0962
H5	2.1593	2.8321	1.0888	3.4889		4.3056	1.7838	1.7838	3.7913	3.7913
H6	2.1593	2.8321	3.4889	1.0888	4.3056		3.7913	3.7913	1.7838	1.7838
H7	2.1456	3.5056	1.0962	2.7991	1.7838	3.7913		1.7678	3.1436	2.5994
H8	2.1456	3.5056	1.0962	2.7991	1.7838	3.7913	1.7678		2.5994	3.1436
H9	2.1456	3.5056	2.7991	1.0962	3.7913	1.7838	3.1436	2.5994		1.7678
H10	2.1456	3.5056	2.7991	1.0962	3.7913	1.7838	2.5994	3.1436	1.7678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.158	C1	C3	H7	109.623
C1	C3	H8	109.623	C1	C4	H6	111.158
C1	C4	H9	109.623	C1	C4	H10	109.623
S2	C1	C3	122.490	S2	C1	C4	122.490
C3	C1	C4	115.019	H5	C3	H7	109.444
H5	C3	H8	109.444	H6	C4	H9	109.444
H6	C4	H10	109.444	H7	C3	H8	107.473
H9	C4	H10	107.473

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: CISD/3-21G

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/3-21G

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)