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	hartrees
Energy at 0K	-515.189688
Energy at 298.15K	-515.195565
HF Energy	-514.621202
Nuclear repulsion energy	151.990661

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3222	3062	2.26
2	A₁	3077	2924	17.69
3	A₁	1493	1419	0.15
4	A₁	1391	1322	5.25
5	A₁	1337	1271	70.58
6	A₁	1033	982	0.00
7	A₁	726	690	0.58
8	A₁	372	354	0.17
9	A₂	3155	2999	0.00
10	A₂	1466	1393	0.00
11	A₂	918	872	0.00
12	A₂	94	89	0.00
13	B₁	3160	3003	16.59
14	B₁	1488	1414	20.04
15	B₁	1071	1018	0.08
16	B₁	439	418	2.40
17	B₁	168	159	1.00
18	B₂	3220	3061	6.82
19	B₂	3072	2920	4.20
20	B₂	1458	1385	5.75
21	B₂	1386	1317	17.52
22	B₂	1239	1177	7.97
23	B₂	938	892	1.17
24	B₂	389	369	1.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.253
S2	0.000	0.000	1.383
C3	0.000	1.270	-1.069
C4	0.000	-1.270	-1.069
H5	0.000	2.162	-0.429
H6	0.000	-2.162	-0.429
H7	0.886	1.292	-1.728
H8	-0.886	1.292	-1.728
H9	-0.886	-1.292	-1.728
H10	0.886	-1.292	-1.728

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6362	1.5098	1.5098	2.1689	2.1689	2.1513	2.1513	2.1513	2.1513
S2	1.6362		2.7616	2.7616	2.8206	2.8206	3.4830	3.4830	3.4830	3.4830
C3	1.5098	2.7616		2.5408	1.0976	3.4914	1.1043	1.1043	2.7898	2.7898
C4	1.5098	2.7616	2.5408		3.4914	1.0976	2.7898	2.7898	1.1043	1.1043
H5	2.1689	2.8206	1.0976	3.4914		4.3236	1.7973	1.7973	3.7946	3.7946
H6	2.1689	2.8206	3.4914	1.0976	4.3236		3.7946	3.7946	1.7973	1.7973
H7	2.1513	3.4830	1.1043	2.7898	1.7973	3.7946		1.7721	3.1326	2.5832
H8	2.1513	3.4830	1.1043	2.7898	1.7973	3.7946	1.7721		2.5832	3.1326
H9	2.1513	3.4830	2.7898	1.1043	3.7946	1.7973	3.1326	2.5832		1.7721
H10	2.1513	3.4830	2.7898	1.1043	3.7946	1.7973	2.5832	3.1326	1.7721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.600	C1	C3	H7	109.787
C1	C3	H8	109.787	C1	C4	H6	111.600
C1	C4	H9	109.787	C1	C4	H10	109.787
S2	C1	C3	122.708	S2	C1	C4	122.708
C3	C1	C4	114.584	H5	C3	H7	109.420
H5	C3	H8	109.420	H6	C4	H9	109.420
H6	C4	H10	109.420	H7	C3	H8	106.702
H9	C4	H10	106.702

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

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

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)