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	hartrees
Energy at 0K	-515.171596
Energy at 298.15K	-515.177501
HF Energy	-514.592709
Nuclear repulsion energy	151.845867

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3177	3034
2	A₁	3048	2910
3	A₁	1538	1468
4	A₁	1445	1380
5	A₁	1332	1271
6	A₁	1036	990
7	A₁	710	677
8	A₁	377	360
9	A₂	3108	2967
10	A₂	1513	1444
11	A₂	951	908
12	A₂	106	101
13	B₁	3113	2973
14	B₁	1531	1462
15	B₁	1103	1053
16	B₁	442	422
17	B₁	171	164
18	B₂	3176	3032
19	B₂	3043	2905
20	B₂	1511	1443
21	B₂	1434	1370
22	B₂	1245	1188
23	B₂	960	916
24	B₂	393	375

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.256
S2	0.000	0.000	1.386
C3	0.000	1.272	-1.072
C4	0.000	-1.272	-1.072
H5	0.000	2.158	-0.431
H6	0.000	-2.158	-0.431
H7	0.884	1.297	-1.727
H8	-0.884	1.297	-1.727
H9	-0.884	-1.297	-1.727
H10	0.884	-1.297	-1.727

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6414	1.5112	1.5112	2.1646	2.1646	2.1509	2.1509	2.1509	2.1509
S2	1.6414		2.7672	2.7672	2.8201	2.8201	3.4855	3.4855	3.4855	3.4855
C3	1.5112	2.7672		2.5435	1.0938	3.4889	1.1004	1.1004	2.7942	2.7942
C4	1.5112	2.7672	2.5435		3.4889	1.0938	2.7942	2.7942	1.1004	1.1004
H5	2.1646	2.8201	1.0938	3.4889		4.3152	1.7897	1.7897	3.7940	3.7940
H6	2.1646	2.8201	3.4889	1.0938	4.3152		3.7940	3.7940	1.7897	1.7897
H7	2.1509	3.4855	1.1004	2.7942	1.7897	3.7940		1.7686	3.1391	2.5935
H8	2.1509	3.4855	1.1004	2.7942	1.7897	3.7940	1.7686		2.5935	3.1391
H9	2.1509	3.4855	2.7942	1.1004	3.7940	1.7897	3.1391	2.5935		1.7686
H10	2.1509	3.4855	2.7942	1.1004	3.7940	1.7897	2.5935	3.1391	1.7686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.389	C1	C3	H7	109.898
C1	C3	H8	109.898	C1	C4	H6	111.389
C1	C4	H9	109.898	C1	C4	H10	109.898
S2	C1	C3	122.693	S2	C1	C4	122.693
C3	C1	C4	114.614	H5	C3	H7	109.301
H5	C3	H8	109.301	H6	C4	H9	109.301
H6	C4	H10	109.301	H7	C3	H8	106.948
H9	C4	H10	106.948

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: MP4/6-31G*

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: MP4/6-31G*

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)