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	hartrees
Energy at 0K	-515.281485
Energy at 298.15K	-515.287322
HF Energy	-514.627567
Nuclear repulsion energy	150.925846

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3177	3104
2	A₁	3048	2977
3	A₁	1538	1502
4	A₁	1445	1412
5	A₁	1332	1301
6	A₁	1036	1013
7	A₁	710	693
8	A₁	377	368
9	A₂	3108	3036
10	A₂	1513	1478
11	A₂	951	929
12	A₂	106	103
13	B₁	3113	3041
14	B₁	1531	1496
15	B₁	1103	1078
16	B₁	442	432
17	B₁	171	167
18	B₂	3176	3102
19	B₂	3043	2972
20	B₂	1511	1476
21	B₂	1434	1401
22	B₂	1245	1216
23	B₂	960	938
24	B₂	393	384

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.261
S2	0.000	0.000	1.394
C3	0.000	1.280	-1.078
C4	0.000	-1.280	-1.078
H5	0.000	2.170	-0.431
H6	0.000	-2.170	-0.431
H7	0.890	1.301	-1.737
H8	-0.890	1.301	-1.737
H9	-0.890	-1.301	-1.737
H10	0.890	-1.301	-1.737

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6551	1.5180	1.5180	2.1768	2.1768	2.1592	2.1592	2.1592	2.1592
S2	1.6551		2.7833	2.7833	2.8355	2.8355	3.5053	3.5053	3.5053	3.5053
C3	1.5180	2.7833		2.5593	1.1006	3.5099	1.1080	1.1080	2.8079	2.8079
C4	1.5180	2.7833	2.5593		3.5099	1.1006	2.8079	2.8079	1.1080	1.1080
H5	2.1768	2.8355	1.1006	3.5099		4.3404	1.8041	1.8041	3.8137	3.8137
H6	2.1768	2.8355	3.5099	1.1006	4.3404		3.8137	3.8137	1.8041	1.8041
H7	2.1592	3.5053	1.1080	2.8079	1.8041	3.8137		1.7803	3.1520	2.6010
H8	2.1592	3.5053	1.1080	2.8079	1.8041	3.8137	1.7803		2.6010	3.1520
H9	2.1592	3.5053	2.8079	1.1080	3.8137	1.8041	3.1520	2.6010		1.7803
H10	2.1592	3.5053	2.8079	1.1080	3.8137	1.8041	2.6010	3.1520	1.7803

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.471	C1	C3	H7	109.634
C1	C3	H8	109.634	C1	C4	H6	111.471
C1	C4	H9	109.634	C1	C4	H10	109.634
S2	C1	C3	122.543	S2	C1	C4	122.543
C3	C1	C4	114.915	H5	C3	H7	109.541
H5	C3	H8	109.541	H6	C4	H9	109.541
H6	C4	H10	109.541	H7	C3	H8	106.911
H9	C4	H10	106.911

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: MP4/aug-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: MP4/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)