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	hartrees
Energy at 0K	-515.354830
Energy at 298.15K	-515.360703
HF Energy	-514.637551
Nuclear repulsion energy	152.792388

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3204	3034	3.21
2	A₁	3071	2908	15.97
3	A₁	1537	1455	1.20
4	A₁	1439	1363	7.24
5	A₁	1351	1279	86.83
6	A₁	1054	998	0.16
7	A₁	729	691	0.49
8	A₁	385	364	0.09
9	A₂	3138	2972	0.00
10	A₂	1501	1422	0.00
11	A₂	943	893	0.00
12	A₂	71	68	0.00
13	B₁	3143	2977	20.03
14	B₁	1526	1446	30.24
15	B₁	1098	1040	0.31
16	B₁	448	424	5.38
17	B₁	160	151	0.92
18	B₂	3202	3033	7.73
19	B₂	3065	2903	3.41
20	B₂	1503	1424	8.04
21	B₂	1427	1351	24.83
22	B₂	1248	1182	6.72
23	B₂	961	910	0.37
24	B₂	399	378	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.249
S2	0.000	0.000	1.375
C3	0.000	1.266	-1.065
C4	0.000	-1.266	-1.065
H5	0.000	2.150	-0.430
H6	0.000	-2.150	-0.430
H7	0.879	1.290	-1.718
H8	-0.879	1.290	-1.718
H9	-0.879	-1.290	-1.718
H10	0.879	-1.290	-1.718

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6246	1.5055	1.5055	2.1580	2.1580	2.1429	2.1429	2.1429	2.1429
S2	1.6246		2.7487	2.7487	2.8079	2.8079	3.4643	3.4643	3.4643	3.4643
C3	1.5055	2.7487		2.5312	1.0887	3.4744	1.0953	1.0953	2.7801	2.7801
C4	1.5055	2.7487	2.5312		3.4744	1.0887	2.7801	2.7801	1.0953	1.0953
H5	2.1580	2.8079	1.0887	3.4744		4.3007	1.7805	1.7805	3.7768	3.7768
H6	2.1580	2.8079	3.4744	1.0887	4.3007		3.7768	3.7768	1.7805	1.7805
H7	2.1429	3.4643	1.0953	2.7801	1.7805	3.7768		1.7583	3.1218	2.5795
H8	2.1429	3.4643	1.0953	2.7801	1.7805	3.7768	1.7583		2.5795	3.1218
H9	2.1429	3.4643	2.7801	1.0953	3.7768	1.7805	3.1218	2.5795		1.7583
H10	2.1429	3.4643	2.7801	1.0953	3.7768	1.7805	2.5795	3.1218	1.7583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.569	C1	C3	H7	109.958
C1	C3	H8	109.958	C1	C4	H6	111.569
C1	C4	H9	109.958	C1	C4	H10	109.958
S2	C1	C3	122.792	S2	C1	C4	122.792
C3	C1	C4	114.416	H5	C3	H7	109.231
H5	C3	H8	109.231	H6	C4	H9	109.231
H6	C4	H10	109.231	H7	C3	H8	106.770
H9	C4	H10	106.770

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: MP2=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: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)