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	hartrees
Energy at 0K	-515.281829
Energy at 298.15K	-515.287664
HF Energy	-514.627594
Nuclear repulsion energy	150.952234

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3145	3075
2	A₁	3007	2940
3	A₁	1474	1441
4	A₁	1381	1350
5	A₁	1289	1260
6	A₁	1012	989
7	A₁	699	683
8	A₁	364	356
9	A₂	3067	2999
10	A₂	1448	1416
11	A₂	907	887
12	A₂	96	94
13	B₁	3072	3004
14	B₁	1470	1437
15	B₁	1052	1028
16	B₁	427	418
17	B₁	168	164
18	B₂	3143	3073
19	B₂	3002	2936
20	B₂	1440	1408
21	B₂	1375	1345
22	B₂	1222	1195
23	B₂	928	907
24	B₂	383	375

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.261
S2	0.000	0.000	1.393
C3	0.000	1.280	-1.077
C4	0.000	-1.280	-1.077
H5	0.000	2.170	-0.429
H6	0.000	-2.170	-0.429
H7	0.890	1.301	-1.736
H8	-0.890	1.301	-1.736
H9	-0.890	-1.301	-1.736
H10	0.890	-1.301	-1.736

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6543	1.5181	1.5181	2.1765	2.1765	2.1591	2.1591	2.1591	2.1591
S2	1.6543		2.7822	2.7822	2.8339	2.8339	3.5042	3.5042	3.5042	3.5042
C3	1.5181	2.7822		2.5604	1.1005	3.5104	1.1082	1.1082	2.8089	2.8089
C4	1.5181	2.7822	2.5604		3.5104	1.1005	2.8089	2.8089	1.1082	1.1082
H5	2.1765	2.8339	1.1005	3.5104		4.3400	1.8045	1.8045	3.8142	3.8142
H6	2.1765	2.8339	3.5104	1.1005	4.3400		3.8142	3.8142	1.8045	1.8045
H7	2.1591	3.5042	1.1082	2.8089	1.8045	3.8142		1.7809	3.1530	2.6019
H8	2.1591	3.5042	1.1082	2.8089	1.8045	3.8142	1.7809		2.6019	3.1530
H9	2.1591	3.5042	2.8089	1.1082	3.8142	1.8045	3.1530	2.6019		1.7809
H10	2.1591	3.5042	2.8089	1.1082	3.8142	1.8045	2.6019	3.1530	1.7809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.446	C1	C3	H7	109.605
C1	C3	H8	109.605	C1	C4	H6	111.446
C1	C4	H9	109.605	C1	C4	H10	109.605
S2	C1	C3	122.509	S2	C1	C4	122.509
C3	C1	C4	114.982	H5	C3	H7	109.570
H5	C3	H8	109.570	H6	C4	H9	109.570
H6	C4	H10	109.570	H7	C3	H8	106.938
H9	C4	H10	106.938

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: QCISD(T)/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: QCISD(T)/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)