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	hartrees
Energy at 0K	-515.276749
Energy at 298.15K
HF Energy	-514.651693
Nuclear repulsion energy	152.306874

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3184	3041	5.55
2	A₁	3056	2919	26.07
3	A₁	1523	1455	0.21
4	A₁	1437	1373	3.47
5	A₁	1320	1261	91.95
6	A₁	1039	993	4.52
7	A₁	709	677	0.40
8	A₁	375	359	0.22
9	A₂	3109	2970	0.00
10	A₂	1485	1419	0.00
11	A₂	929	888	0.00
12	A₂	37i	35i	0.00
13	B₁	3115	2976	27.10
14	B₁	1507	1440	18.61
15	B₁	1093	1044	2.06
16	B₁	433	413	1.42
17	B₁	150	143	0.66
18	B₂	3182	3039	11.63
19	B₂	3049	2913	4.91
20	B₂	1494	1427	6.02
21	B₂	1427	1363	12.36
22	B₂	1240	1185	6.49
23	B₂	956	913	1.28
24	B₂	391	374	0.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.255
S2	0.000	0.000	1.383
C3	0.000	1.268	-1.070
C4	0.000	-1.268	-1.070
H5	0.000	2.151	-0.437
H6	0.000	-2.151	-0.437
H7	0.880	1.287	-1.720
H8	-0.880	1.287	-1.720
H9	-0.880	-1.287	-1.720
H10	0.880	-1.287	-1.720

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6379	1.5071	1.5071	2.1591	2.1591	2.1398	2.1398	2.1398	2.1398
S2	1.6379		2.7613	2.7613	2.8178	2.8178	3.4731	3.4731	3.4731	3.4731
C3	1.5071	2.7613		2.5351	1.0874	3.4772	1.0946	1.0946	2.7789	2.7789
C4	1.5071	2.7613	2.5351		3.4772	1.0874	2.7789	2.7789	1.0946	1.0946
H5	2.1591	2.8178	1.0874	3.4772		4.3029	1.7806	1.7806	3.7741	3.7741
H6	2.1591	2.8178	3.4772	1.0874	4.3029		3.7741	3.7741	1.7806	1.7806
H7	2.1398	3.4731	1.0946	2.7789	1.7806	3.7741		1.7607	3.1181	2.5735
H8	2.1398	3.4731	1.0946	2.7789	1.7806	3.7741	1.7607		2.5735	3.1181
H9	2.1398	3.4731	2.7789	1.0946	3.7741	1.7806	3.1181	2.5735		1.7607
H10	2.1398	3.4731	2.7789	1.0946	3.7741	1.7806	2.5735	3.1181	1.7607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.622	C1	C3	H7	109.641
C1	C3	H8	109.641	C1	C4	H6	111.622
C1	C4	H9	109.641	C1	C4	H10	109.641
S2	C1	C3	122.750	S2	C1	C4	122.750
C3	C1	C4	114.500	H5	C3	H7	109.378
H5	C3	H8	109.378	H6	C4	H9	109.378
H6	C4	H10	109.378	H7	C3	H8	107.073
H9	C4	H10	107.073

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: QCISD/TZVP

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/TZVP

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)