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	hartrees
Energy at 0K	-515.297671
Energy at 298.15K	-515.303440
HF Energy	-514.627843
Nuclear repulsion energy	151.101063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3153	3075
2	A₁	3015	2940
3	A₁	1473	1436
4	A₁	1378	1344
5	A₁	1292	1260
6	A₁	1013	987
7	A₁	699	682
8	A₁	366	357
9	A₂	3079	3002
10	A₂	1447	1412
11	A₂	902	880
12	A₂	83	81
13	B₁	3084	3007
14	B₁	1472	1436
15	B₁	1050	1024
16	B₁	426	416
17	B₁	143	140
18	B₂	3152	3073
19	B₂	3010	2935
20	B₂	1443	1407
21	B₂	1371	1337
22	B₂	1220	1189
23	B₂	925	902
24	B₂	381	371

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.261
S2	0.000	0.000	1.392
C3	0.000	1.278	-1.076
C4	0.000	-1.278	-1.076
H5	0.000	2.168	-0.430
H6	0.000	-2.168	-0.430
H7	0.889	1.299	-1.735
H8	-0.889	1.299	-1.735
H9	-0.889	-1.299	-1.735
H10	0.889	-1.299	-1.735

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6530	1.5162	1.5162	2.1745	2.1745	2.1570	2.1570	2.1570	2.1570
S2	1.6530		2.7799	2.7799	2.8322	2.8322	3.5014	3.5014	3.5014	3.5014
C3	1.5162	2.7799		2.5562	1.0996	3.5060	1.1070	1.1070	2.8048	2.8048
C4	1.5162	2.7799	2.5562		3.5060	1.0996	2.8048	2.8048	1.1070	1.1070
H5	2.1745	2.8322	1.0996	3.5060		4.3357	1.8023	1.8023	3.8097	3.8097
H6	2.1745	2.8322	3.5060	1.0996	4.3357		3.8097	3.8097	1.8023	1.8023
H7	2.1570	3.5014	1.1070	2.8048	1.8023	3.8097		1.7787	3.1487	2.5982
H8	2.1570	3.5014	1.1070	2.8048	1.8023	3.8097	1.7787		2.5982	3.1487
H9	2.1570	3.5014	2.8048	1.1070	3.8097	1.8023	3.1487	2.5982		1.7787
H10	2.1570	3.5014	2.8048	1.1070	3.8097	1.8023	2.5982	3.1487	1.7787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.468	C1	C3	H7	109.644
C1	C3	H8	109.644	C1	C4	H6	111.468
C1	C4	H9	109.644	C1	C4	H10	109.644
S2	C1	C3	122.546	S2	C1	C4	122.546
C3	C1	C4	114.907	H5	C3	H7	109.531
H5	C3	H8	109.531	H6	C4	H9	109.531
H6	C4	H10	109.531	H7	C3	H8	106.914
H9	C4	H10	106.914

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

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

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)