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	hartrees
Energy at 0K	-515.472788
Energy at 298.15K
HF Energy	-514.645927
Nuclear repulsion energy	151.952788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3162	3041
2	A₁	3038	2921
3	A₁	1497	1440
4	A₁	1407	1353
5	A₁	1314	1263
6	A₁	1028	988
7	A₁	704	677
8	A₁	374	360
9	A₂	3096	2977
10	A₂	1473	1416
11	A₂	913	878
12	A₂	35i	34i
13	B₁	3103	2983
14	B₁	1498	1440
15	B₁	1074	1032
16	B₁	425	409
17	B₁	103	99
18	B₂	3161	3039
19	B₂	3030	2914
20	B₂	1476	1419
21	B₂	1396	1342
22	B₂	1224	1177
23	B₂	938	901
24	B₂	381	366

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.251
S2	0.000	0.000	1.385
C3	0.000	1.270	-1.073
C4	0.000	-1.270	-1.073
H5	0.000	2.160	-0.438
H6	0.000	-2.160	-0.438
H7	0.884	1.288	-1.726
H8	-0.884	1.288	-1.726
H9	-0.884	-1.288	-1.726
H10	0.884	-1.288	-1.726

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6364	1.5132	1.5132	2.1676	2.1676	2.1487	2.1487	2.1487	2.1487
S2	1.6364		2.7675	2.7675	2.8267	2.8267	3.4819	3.4819	3.4819	3.4819
C3	1.5132	2.7675		2.5404	1.0927	3.4880	1.0992	1.0992	2.7842	2.7842
C4	1.5132	2.7675	2.5404		3.4880	1.0927	2.7842	2.7842	1.0992	1.0992
H5	2.1676	2.8267	1.0927	3.4880		4.3190	1.7889	1.7889	3.7848	3.7848
H6	2.1676	2.8267	3.4880	1.0927	4.3190		3.7848	3.7848	1.7889	1.7889
H7	2.1487	3.4819	1.0992	2.7842	1.7889	3.7848		1.7679	3.1241	2.5757
H8	2.1487	3.4819	1.0992	2.7842	1.7889	3.7848	1.7679		2.5757	3.1241
H9	2.1487	3.4819	2.7842	1.0992	3.7848	1.7889	3.1241	2.5757		1.7679
H10	2.1487	3.4819	2.7842	1.0992	3.7848	1.7889	2.5757	3.1241	1.7679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.554	C1	C3	H7	109.658
C1	C3	H8	109.658	C1	C4	H6	111.554
C1	C4	H9	109.658	C1	C4	H10	109.658
S2	C1	C3	122.920	S2	C1	C4	122.920
C3	C1	C4	114.159	H5	C3	H7	109.400
H5	C3	H8	109.400	H6	C4	H9	109.400
H6	C4	H10	109.400	H7	C3	H8	107.063
H9	C4	H10	107.063

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: MP4=FULL/6-311G**

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: MP4=FULL/6-311G**

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)