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	hartrees
Energy at 0K	-514.838555
Energy at 298.15K	-514.844550
HF Energy	-514.516122
Nuclear repulsion energy	150.718625

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3214	3005	3.23
2	A₁	3083	2883	21.21
3	A₁	1580	1478	2.48
4	A₁	1509	1411	4.96
5	A₁	1361	1272	97.44
6	A₁	1065	996	5.14
7	A₁	716	670	1.38
8	A₁	394	368	0.58
9	A₂	3131	2928	0.00
10	A₂	1555	1454	0.00
11	A₂	999	934	0.00
12	A₂	103	96	0.00
13	B₁	3138	2935	28.81
14	B₁	1571	1470	27.33
15	B₁	1153	1078	0.10
16	B₁	460	430	2.80
17	B₁	163	153	0.67
18	B₂	3211	3003	13.10
19	B₂	3073	2874	2.99
20	B₂	1557	1456	6.97
21	B₂	1496	1399	21.92
22	B₂	1288	1205	9.77
23	B₂	1008	942	0.27
24	B₂	408	381	1.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.274
S2	0.000	0.000	1.402
C3	0.000	1.277	-1.082
C4	0.000	-1.277	-1.082
H5	0.000	2.156	-0.436
H6	0.000	-2.156	-0.436
H7	0.884	1.310	-1.734
H8	-0.884	1.310	-1.734
H9	-0.884	-1.310	-1.734
H10	0.884	-1.310	-1.734

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6767	1.5112	1.5112	2.1621	2.1621	2.1513	2.1513	2.1513	2.1513
S2	1.6767		2.7934	2.7934	2.8332	2.8332	3.5117	3.5117	3.5117	3.5117
C3	1.5112	2.7934		2.5547	1.0908	3.4938	1.0988	1.0988	2.8112	2.8112
C4	1.5112	2.7934	2.5547		3.4938	1.0908	2.8112	2.8112	1.0988	1.0988
H5	2.1621	2.8332	1.0908	3.4938		4.3122	1.7836	1.7836	3.8056	3.8056
H6	2.1621	2.8332	3.4938	1.0908	4.3122		3.8056	3.8056	1.7836	1.7836
H7	2.1513	3.5117	1.0988	2.8112	1.7836	3.8056		1.7683	3.1616	2.6209
H8	2.1513	3.5117	1.0988	2.8112	1.7836	3.8056	1.7683		2.6209	3.1616
H9	2.1513	3.5117	2.8112	1.0988	3.8056	1.7836	3.1616	2.6209		1.7683
H10	2.1513	3.5117	2.8112	1.0988	3.8056	1.7836	2.6209	3.1616	1.7683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.367	C1	C3	H7	110.018
C1	C3	H8	110.018	C1	C4	H6	111.367
C1	C4	H9	110.018	C1	C4	H10	110.018
S2	C1	C3	122.302	S2	C1	C4	122.302
C3	C1	C4	115.397	H5	C3	H7	109.090
H5	C3	H8	109.090	H6	C4	H9	109.090
H6	C4	H10	109.090	H7	C3	H8	107.155
H9	C4	H10	107.155

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: CID/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: CID/6-31G

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)