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	hartrees
Energy at 0K	-512.390476
Energy at 298.15K	-512.396359
HF Energy	-511.993766
Nuclear repulsion energy	149.428896

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3135	3068
2	A₁	3016	2952
3	A₁	1563	1530
4	A₁	1469	1438
5	A₁	1293	1266
6	A₁	1004	983
7	A₁	652	638
8	A₁	376	368
9	A₂	3063	2998
10	A₂	1548	1515
11	A₂	982	962
12	A₂	122	119
13	B₁	3069	3004
14	B₁	1566	1533
15	B₁	1121	1097
16	B₁	427	418
17	B₁	157	153
18	B₂	3133	3066
19	B₂	3011	2947
20	B₂	1544	1511
21	B₂	1455	1424
22	B₂	1207	1182
23	B₂	961	940
24	B₂	381	373

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.280
S2	0.000	0.000	1.419
C3	0.000	1.286	-1.096
C4	0.000	-1.286	-1.096
H5	0.000	2.165	-0.441
H6	0.000	-2.165	-0.441
H7	0.889	1.313	-1.746
H8	-0.889	1.313	-1.746
H9	-0.889	-1.313	-1.746
H10	0.889	-1.313	-1.746

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6989	1.5227	1.5227	2.1707	2.1707	2.1593	2.1593	2.1593	2.1593
S2	1.6989		2.8240	2.8240	2.8540	2.8540	3.5397	3.5397	3.5397	3.5397
C3	1.5227	2.8240		2.5724	1.0954	3.5124	1.1023	1.1023	2.8230	2.8230
C4	1.5227	2.8240	2.5724		3.5124	1.0954	2.8230	2.8230	1.1023	1.1023
H5	2.1707	2.8540	1.0954	3.5124		4.3296	1.7943	1.7943	3.8193	3.8193
H6	2.1707	2.8540	3.5124	1.0954	4.3296		3.8193	3.8193	1.7943	1.7943
H7	2.1593	3.5397	1.1023	2.8230	1.7943	3.8193		1.7789	3.1714	2.6255
H8	2.1593	3.5397	1.1023	2.8230	1.7943	3.8193	1.7789		2.6255	3.1714
H9	2.1593	3.5397	2.8230	1.1023	3.8193	1.7943	3.1714	2.6255		1.7789
H10	2.1593	3.5397	2.8230	1.1023	3.8193	1.7943	2.6255	3.1714	1.7789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.963	C1	C3	H7	109.650
C1	C3	H8	109.650	C1	C4	H6	110.963
C1	C4	H9	109.650	C1	C4	H10	109.650
S2	C1	C3	122.364	S2	C1	C4	122.364
C3	C1	C4	115.271	H5	C3	H7	109.461
H5	C3	H8	109.461	H6	C4	H9	109.461
H6	C4	H10	109.461	H7	C3	H8	107.589
H9	C4	H10	107.589

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: MP4=FULL/3-21G

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/3-21G

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)