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	hartrees
Energy at 0K	-515.858509
Energy at 298.15K	-515.864283
HF Energy	-515.858509
Nuclear repulsion energy	153.078889

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3177	3048	2.21
2	A₁	3040	2916	15.09
3	A₁	1492	1431	0.50
4	A₁	1388	1331	11.01
5	A₁	1308	1255	156.08
6	A₁	1024	983	3.39
7	A₁	727	697	0.42
8	A₁	375	360	0.47
9	A₂	3091	2965	0.00
10	A₂	1457	1398	0.00
11	A₂	908	871	0.00
12	A₂	49	47	0.00
13	B₁	3098	2972	16.40
14	B₁	1482	1422	28.79
15	B₁	1066	1023	0.00
16	B₁	451	433	4.27
17	B₁	149	143	1.08
18	B₂	3175	3046	7.90
19	B₂	3032	2909	1.17
20	B₂	1451	1392	8.12
21	B₂	1382	1326	27.53
22	B₂	1236	1186	7.91
23	B₂	929	892	1.14
24	B₂	391	375	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.256
S2	0.000	0.000	1.372
C3	0.000	1.262	-1.059
C4	0.000	-1.262	-1.059
H5	0.000	2.145	-0.422
H6	0.000	-2.145	-0.422
H7	0.878	1.286	-1.716
H8	-0.878	1.286	-1.716
H9	-0.878	-1.286	-1.716
H10	0.878	-1.286	-1.716

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6282	1.4966	1.4966	2.1515	2.1515	2.1352	2.1352	2.1352	2.1352
S2	1.6282		2.7400	2.7400	2.7969	2.7969	3.4592	3.4592	3.4592	3.4592
C3	1.4966	2.7400		2.5250	1.0883	3.4665	1.0968	1.0968	2.7747	2.7747
C4	1.4966	2.7400	2.5250		3.4665	1.0883	2.7747	2.7747	1.0968	1.0968
H5	2.1515	2.7969	1.0883	3.4665		4.2900	1.7839	1.7839	3.7708	3.7708
H6	2.1515	2.7969	3.4665	1.0883	4.2900		3.7708	3.7708	1.7839	1.7839
H7	2.1352	3.4592	1.0968	2.7747	1.7839	3.7708		1.7559	3.1149	2.5728
H8	2.1352	3.4592	1.0968	2.7747	1.7839	3.7708	1.7559		2.5728	3.1149
H9	2.1352	3.4592	2.7747	1.0968	3.7708	1.7839	3.1149	2.5728		1.7559
H10	2.1352	3.4592	2.7747	1.0968	3.7708	1.7839	2.5728	3.1149	1.7559

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.703	C1	C3	H7	109.878
C1	C3	H8	109.878	C1	C4	H6	111.703
C1	C4	H9	109.878	C1	C4	H10	109.878
S2	C1	C3	122.478	S2	C1	C4	122.478
C3	C1	C4	115.044	H5	C3	H7	109.443
H5	C3	H8	109.443	H6	C4	H9	109.443
H6	C4	H10	109.443	H7	C3	H8	106.351
H9	C4	H10	106.351

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	-0.298
2	S	-0.048
3	C	-0.288
4	C	-0.288
5	H	0.168
6	H	0.168
7	H	0.147
8	H	0.147
9	H	0.147
10	H	0.147

<r²>	114.735
(<r²>)^1/2	10.711

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)