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	hartrees
Energy at 0K	-515.196359
Energy at 298.15K	-515.202271
HF Energy	-514.592893
Nuclear repulsion energy	152.062332

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3175	3082
2	A₁	3044	2955
3	A₁	1537	1492
4	A₁	1448	1405
5	A₁	1335	1296
6	A₁	1039	1009
7	A₁	713	692
8	A₁	378	367
9	A₂	3100	3009
10	A₂	1512	1467
11	A₂	953	925
12	A₂	107	104
13	B₁	3105	3014
14	B₁	1531	1486
15	B₁	1103	1071
16	B₁	443	430
17	B₁	171	166
18	B₂	3173	3080
19	B₂	3039	2950
20	B₂	1510	1466
21	B₂	1438	1396
22	B₂	1250	1213
23	B₂	963	935
24	B₂	394	382

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.255
S2	0.000	0.000	1.383
C3	0.000	1.271	-1.070
C4	0.000	-1.271	-1.070
H5	0.000	2.156	-0.428
H6	0.000	-2.156	-0.428
H7	0.884	1.295	-1.724
H8	-0.884	1.295	-1.724
H9	-0.884	-1.295	-1.724
H10	0.884	-1.295	-1.724

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6381	1.5092	1.5092	2.1630	2.1630	2.1487	2.1487	2.1487	2.1487
S2	1.6381		2.7620	2.7620	2.8158	2.8158	3.4803	3.4803	3.4803	3.4803
C3	1.5092	2.7620		2.5413	1.0933	3.4862	1.1003	1.1003	2.7918	2.7918
C4	1.5092	2.7620	2.5413		3.4862	1.0933	2.7918	2.7918	1.1003	1.1003
H5	2.1630	2.8158	1.0933	3.4862		4.3122	1.7893	1.7893	3.7912	3.7912
H6	2.1630	2.8158	3.4862	1.0933	4.3122		3.7912	3.7912	1.7893	1.7893
H7	2.1487	3.4803	1.1003	2.7918	1.7893	3.7912		1.7682	3.1365	2.5906
H8	2.1487	3.4803	1.1003	2.7918	1.7893	3.7912	1.7682		2.5906	3.1365
H9	2.1487	3.4803	2.7918	1.1003	3.7912	1.7893	3.1365	2.5906		1.7682
H10	2.1487	3.4803	2.7918	1.1003	3.7912	1.7893	2.5906	3.1365	1.7682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.434	C1	C3	H7	109.868
C1	C3	H8	109.868	C1	C4	H6	111.434
C1	C4	H9	109.868	C1	C4	H10	109.868
S2	C1	C3	122.654	S2	C1	C4	122.654
C3	C1	C4	114.692	H5	C3	H7	109.314
H5	C3	H8	109.314	H6	C4	H9	109.314
H6	C4	H10	109.314	H7	C3	H8	106.934
H9	C4	H10	106.934

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: CCSD(T)=FULL/6-31G*

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: CCSD(T)=FULL/6-31G*

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)