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	hartrees
Energy at 0K	-515.828228
Energy at 298.15K	-515.833969
HF Energy	-515.828228
Nuclear repulsion energy	152.256974

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3084	3063	2.36
2	A₁	2951	2931	17.68
3	A₁	1441	1431	0.00
4	A₁	1339	1330	4.53
5	A₁	1249	1241	135.00
6	A₁	984	978	3.94
7	A₁	700	695	0.08
8	A₁	362	359	0.59
9	A₂	2992	2972	0.00
10	A₂	1409	1399	0.00
11	A₂	881	875	0.00
12	A₂	82	81	0.00
13	B₁	2998	2978	14.02
14	B₁	1433	1423	19.14
15	B₁	1029	1022	0.00
16	B₁	433	430	2.15
17	B₁	153	152	1.01
18	B₂	3083	3062	9.09
19	B₂	2943	2923	1.61
20	B₂	1402	1393	6.61
21	B₂	1329	1320	25.96
22	B₂	1188	1180	10.74
23	B₂	896	890	4.10
24	B₂	375	372	1.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.260
S2	0.000	0.000	1.380
C3	0.000	1.268	-1.064
C4	0.000	-1.268	-1.064
H5	0.000	2.155	-0.422
H6	0.000	-2.155	-0.422
H7	0.880	1.296	-1.728
H8	-0.880	1.296	-1.728
H9	-0.880	-1.296	-1.728
H10	0.880	-1.296	-1.728

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6407	1.5015	1.5015	2.1607	2.1607	2.1466	2.1466	2.1466	2.1466
S2	1.6407		2.7537	2.7537	2.8093	2.8093	3.4807	3.4807	3.4807	3.4807
C3	1.5015	2.7537		2.5368	1.0940	3.4826	1.1030	1.1030	2.7913	2.7913
C4	1.5015	2.7537	2.5368		3.4826	1.0940	2.7913	2.7913	1.1030	1.1030
H5	2.1607	2.8093	1.0940	3.4826		4.3092	1.7935	1.7935	3.7928	3.7928
H6	2.1607	2.8093	3.4826	1.0940	4.3092		3.7928	3.7928	1.7935	1.7935
H7	2.1466	3.4807	1.1030	2.7913	1.7935	3.7928		1.7607	3.1333	2.5918
H8	2.1466	3.4807	1.1030	2.7913	1.7935	3.7928	1.7607		2.5918	3.1333
H9	2.1466	3.4807	2.7913	1.1030	3.7928	1.7935	3.1333	2.5918		1.7607
H10	2.1466	3.4807	2.7913	1.1030	3.7928	1.7935	2.5918	3.1333	1.7607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.745	C1	C3	H7	110.074
C1	C3	H8	110.074	C1	C4	H6	111.745
C1	C4	H9	110.074	C1	C4	H10	110.074
S2	C1	C3	122.355	S2	C1	C4	122.355
C3	C1	C4	115.290	H5	C3	H7	109.437
H5	C3	H8	109.437	H6	C4	H9	109.437
H6	C4	H10	109.437	H7	C3	H8	105.902
H9	C4	H10	105.902

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	0.021
2	S	-0.186
3	C	-0.237
4	C	-0.237
5	H	0.115
6	H	0.115
7	H	0.102
8	H	0.102
9	H	0.102
10	H	0.102

<r²>	115.663
(<r²>)^1/2	10.755

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)