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	hartrees
Energy at 0K	-515.850080
Energy at 298.15K	-515.855833
HF Energy	-515.850080
Nuclear repulsion energy	153.050684

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3180	3049	3.65
2	A₁	3045	2919	19.06
3	A₁	1511	1448	0.05
4	A₁	1407	1349	10.44
5	A₁	1315	1260	156.05
6	A₁	1031	989	3.97
7	A₁	728	698	0.49
8	A₁	378	362	0.40
9	A₂	3093	2964	0.00
10	A₂	1474	1413	0.00
11	A₂	921	883	0.00
12	A₂	35	33	0.00
13	B₁	3100	2971	21.70
14	B₁	1502	1439	31.13
15	B₁	1076	1032	0.00
16	B₁	454	435	4.43
17	B₁	149	143	1.05
18	B₂	3179	3047	9.99
19	B₂	3037	2911	1.90
20	B₂	1471	1410	7.42
21	B₂	1399	1341	28.41
22	B₂	1240	1189	8.07
23	B₂	937	898	1.00
24	B₂	393	377	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.255
S2	0.000	0.000	1.373
C3	0.000	1.262	-1.060
C4	0.000	-1.262	-1.060
H5	0.000	2.147	-0.427
H6	0.000	-2.147	-0.427
H7	0.877	1.289	-1.718
H8	-0.877	1.289	-1.718
H9	-0.877	-1.289	-1.718
H10	0.877	-1.289	-1.718

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6278	1.4967	1.4967	2.1538	2.1538	2.1382	2.1382	2.1382	2.1382
S2	1.6278		2.7406	2.7406	2.8017	2.8017	3.4619	3.4619	3.4619	3.4619
C3	1.4967	2.7406		2.5233	1.0883	3.4669	1.0967	1.0967	2.7764	2.7764
C4	1.4967	2.7406	2.5233		3.4669	1.0883	2.7764	2.7764	1.0967	1.0967
H5	2.1538	2.8017	1.0883	3.4669		4.2939	1.7808	1.7808	3.7739	3.7739
H6	2.1538	2.8017	3.4669	1.0883	4.2939		3.7739	3.7739	1.7808	1.7808
H7	2.1382	3.4619	1.0967	2.7764	1.7808	3.7739		1.7538	3.1182	2.5783
H8	2.1382	3.4619	1.0967	2.7764	1.7808	3.7739	1.7538		2.5783	3.1182
H9	2.1382	3.4619	2.7764	1.0967	3.7739	1.7808	3.1182	2.5783		1.7538
H10	2.1382	3.4619	2.7764	1.0967	3.7739	1.7808	2.5783	3.1182	1.7538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.892	C1	C3	H7	110.115
C1	C3	H8	110.115	C1	C4	H6	111.892
C1	C4	H9	110.115	C1	C4	H10	110.115
S2	C1	C3	122.545	S2	C1	C4	122.545
C3	C1	C4	114.911	H5	C3	H7	109.184
H5	C3	H8	109.184	H6	C4	H9	109.184
H6	C4	H10	109.184	H7	C3	H8	106.181
H9	C4	H10	106.181

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: PBE1PBE/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	-0.167
2	S	-0.048
3	C	-0.661
4	C	-0.661
5	H	0.273
6	H	0.273
7	H	0.248
8	H	0.248
9	H	0.248
10	H	0.248

<r²>	114.851
(<r²>)^1/2	10.717

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: PBE1PBE/6-311G*

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)