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	hartrees
Energy at 0K	-510.034745
Energy at 298.15K	-510.040473
HF Energy	-510.034745
Nuclear repulsion energy	151.456384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3535	3122	0.10
2	A₁	3336	2946	0.19
3	A₁	1692	1494	1.56
4	A₁	1566	1383	0.35
5	A₁	1487	1314	66.83
6	A₁	1103	974	0.40
7	A₁	761	672	0.00
8	A₁	372	329	0.19
9	A₂	3489	3081	0.00
10	A₂	1673	1477	0.00
11	A₂	1023	903	0.00
12	A₂	125	111	0.00
13	B₁	3491	3083	0.25
14	B₁	1682	1485	11.10
15	B₁	1166	1029	4.18
16	B₁	437	386	1.62
17	B₁	166	147	0.64
18	B₂	3533	3120	1.27
19	B₂	3334	2944	0.02
20	B₂	1676	1480	0.51
21	B₂	1554	1372	4.73
22	B₂	1299	1147	29.28
23	B₂	1025	905	0.19
24	B₂	391	345	1.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.226
S2	0.000	0.000	1.387
C3	0.000	1.278	-1.082
C4	0.000	-1.278	-1.082
H5	0.000	2.178	-0.456
H6	0.000	-2.178	-0.456
H7	0.886	1.300	-1.736
H8	-0.886	1.300	-1.736
H9	-0.886	-1.300	-1.736
H10	0.886	-1.300	-1.736

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6132	1.5383	1.5383	2.1905	2.1905	2.1808	2.1808	2.1808	2.1808
S2	1.6132		2.7808	2.7808	2.8536	2.8536	3.4972	3.4972	3.4972	3.4972
C3	1.5383	2.7808		2.5553	1.0972	3.5124	1.1010	1.1010	2.8033	2.8033
C4	1.5383	2.7808	2.5553		3.5124	1.0972	2.8033	2.8033	1.1010	1.1010
H5	2.1905	2.8536	1.0972	3.5124		4.3568	1.7870	1.7870	3.8112	3.8112
H6	2.1905	2.8536	3.5124	1.0972	4.3568		3.8112	3.8112	1.7870	1.7870
H7	2.1808	3.4972	1.1010	2.8033	1.7870	3.8112		1.7719	3.1471	2.6009
H8	2.1808	3.4972	1.1010	2.8033	1.7870	3.8112	1.7719		2.6009	3.1471
H9	2.1808	3.4972	2.8033	1.1010	3.8112	1.7870	3.1471	2.6009		1.7719
H10	2.1808	3.4972	2.8033	1.1010	3.8112	1.7870	2.6009	3.1471	1.7719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.337	C1	C3	H7	110.344
C1	C3	H8	110.344	C1	C4	H6	111.337
C1	C4	H9	110.344	C1	C4	H10	110.344
S2	C1	C3	123.842	S2	C1	C4	123.842
C3	C1	C4	112.316	H5	C3	H7	108.772
H5	C3	H8	108.772	H6	C4	H9	108.772
H6	C4	H10	108.772	H7	C3	H8	107.157
H9	C4	H10	107.157

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: HSEh1PBE/STO-3G

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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Number	Element	Mulliken
1	C	-0.090
2	S	0.066
3	C	-0.244
4	C	-0.244
5	H	0.086
6	H	0.086
7	H	0.085
8	H	0.085
9	H	0.085
10	H	0.085

<r²>	114.845
(<r²>)^1/2	10.717

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: HSEh1PBE/STO-3G

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)