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	hartrees
Energy at 0K	-515.786360
Energy at 298.15K	-515.792098
HF Energy	-515.786360
Nuclear repulsion energy	151.527109

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3101	3082	2.03
2	A₁	2954	2936	19.77
3	A₁	1419	1410	0.37
4	A₁	1318	1310	5.38
5	A₁	1243	1236	138.72
6	A₁	981	975	2.88
7	A₁	703	699	0.16
8	A₁	368	366	0.60
9	A₂	3005	2987	0.00
10	A₂	1382	1374	0.00
11	A₂	863	858	0.00
12	A₂	74	74	0.00
13	B₁	3011	2993	13.00
14	B₁	1409	1401	18.81
15	B₁	1008	1002	0.25
16	B₁	437	434	2.50
17	B₁	159	159	0.84
18	B₂	3100	3081	7.91
19	B₂	2946	2928	1.78
20	B₂	1376	1368	7.49
21	B₂	1313	1305	28.64
22	B₂	1192	1185	6.67
23	B₂	892	887	3.56
24	B₂	379	377	1.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.266
S2	0.000	0.000	1.387
C3	0.000	1.274	-1.068
C4	0.000	-1.274	-1.068
H5	0.000	2.164	-0.420
H6	0.000	-2.164	-0.420
H7	0.886	1.301	-1.736
H8	-0.886	1.301	-1.736
H9	-0.886	-1.301	-1.736
H10	0.886	-1.301	-1.736

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6525	1.5053	1.5053	2.1692	2.1692	2.1541	2.1541	2.1541	2.1541
S2	1.6525		2.7656	2.7656	2.8188	2.8188	3.4974	3.4974	3.4974	3.4974
C3	1.5053	2.7656		2.5472	1.1011	3.4979	1.1101	1.1101	2.8034	2.8034
C4	1.5053	2.7656	2.5472		3.4979	1.1011	2.8034	2.8034	1.1101	1.1101
H5	2.1692	2.8188	1.1011	3.4979		4.3273	1.8063	1.8063	3.8106	3.8106
H6	2.1692	2.8188	3.4979	1.1011	4.3273		3.8106	3.8106	1.8063	1.8063
H7	2.1541	3.4974	1.1101	2.8034	1.8063	3.8106		1.7719	3.1477	2.6016
H8	2.1541	3.4974	1.1101	2.8034	1.8063	3.8106	1.7719		2.6016	3.1477
H9	2.1541	3.4974	2.8034	1.1101	3.8106	1.8063	3.1477	2.6016		1.7719
H10	2.1541	3.4974	2.8034	1.1101	3.8106	1.8063	2.6016	3.1477	1.7719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.724	C1	C3	H7	109.977
C1	C3	H8	109.977	C1	C4	H6	111.724
C1	C4	H9	109.977	C1	C4	H10	109.977
S2	C1	C3	122.212	S2	C1	C4	122.212
C3	C1	C4	115.577	H5	C3	H7	109.550
H5	C3	H8	109.550	H6	C4	H9	109.550
H6	C4	H10	109.550	H7	C3	H8	105.894
H9	C4	H10	105.894

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: PBEPBE/aug-cc-pVDZ

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	-0.074
2	S	-0.219
3	C	0.500
4	C	0.500
5	H	-0.206
6	H	-0.206
7	H	-0.074
8	H	-0.074
9	H	-0.074
10	H	-0.074

<r²>	116.761
(<r²>)^1/2	10.806

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)