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	hartrees
Energy at 0K	-515.885226
Energy at 298.15K	-515.890999
HF Energy	-515.885226
Nuclear repulsion energy	153.060592

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3174	3048	2.39
2	A₁	3037	2917	16.03
3	A₁	1492	1433	0.40
4	A₁	1389	1334	10.13
5	A₁	1306	1254	156.19
6	A₁	1024	983	3.72
7	A₁	726	697	0.45
8	A₁	377	362	0.46
9	A₂	3087	2965	0.00
10	A₂	1457	1400	0.00
11	A₂	909	873	0.00
12	A₂	47	45	0.00
13	B₁	3094	2971	17.39
14	B₁	1483	1424	28.71
15	B₁	1066	1024	0.00
16	B₁	452	434	4.26
17	B₁	150	144	1.08
18	B₂	3172	3047	8.37
19	B₂	3029	2909	1.28
20	B₂	1452	1394	8.13
21	B₂	1382	1328	26.94
22	B₂	1235	1186	8.08
23	B₂	930	893	1.22
24	B₂	392	376	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.256
S2	0.000	0.000	1.373
C3	0.000	1.262	-1.060
C4	0.000	-1.262	-1.060
H5	0.000	2.145	-0.423
H6	0.000	-2.145	-0.423
H7	0.878	1.286	-1.717
H8	-0.878	1.286	-1.717
H9	-0.878	-1.286	-1.717
H10	0.878	-1.286	-1.717

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6288	1.4965	1.4965	2.1515	2.1515	2.1351	2.1351	2.1351	2.1351
S2	1.6288		2.7406	2.7406	2.7978	2.7978	3.4599	3.4599	3.4599	3.4599
C3	1.4965	2.7406		2.5246	1.0882	3.4662	1.0967	1.0967	2.7743	2.7743
C4	1.4965	2.7406	2.5246		3.4662	1.0882	2.7743	2.7743	1.0967	1.0967
H5	2.1515	2.7978	1.0882	3.4662		4.2900	1.7836	1.7836	3.7704	3.7704
H6	2.1515	2.7978	3.4662	1.0882	4.2900		3.7704	3.7704	1.7836	1.7836
H7	2.1351	3.4599	1.0967	2.7743	1.7836	3.7704		1.7555	3.1142	2.5722
H8	2.1351	3.4599	1.0967	2.7743	1.7836	3.7704	1.7555		2.5722	3.1142
H9	2.1351	3.4599	2.7743	1.0967	3.7704	1.7836	3.1142	2.5722		1.7555
H10	2.1351	3.4599	2.7743	1.0967	3.7704	1.7836	2.5722	3.1142	1.7555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.724	C1	C3	H7	109.885
C1	C3	H8	109.885	C1	C4	H6	111.724
C1	C4	H9	109.885	C1	C4	H10	109.885
S2	C1	C3	122.488	S2	C1	C4	122.488
C3	C1	C4	115.023	H5	C3	H7	109.436
H5	C3	H8	109.436	H6	C4	H9	109.436
H6	C4	H10	109.436	H7	C3	H8	106.328
H9	C4	H10	106.328

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: HSEh1PBE/6-311G**

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.295
2	S	-0.050
3	C	-0.287
4	C	-0.287
5	H	0.167
6	H	0.167
7	H	0.146
8	H	0.146
9	H	0.146
10	H	0.146

<r²>	114.775
(<r²>)^1/2	10.713

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: HSEh1PBE/6-311G**

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)