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	hartrees
Energy at 0K	-515.786338
Energy at 298.15K	-515.792066
HF Energy	-515.786338
Nuclear repulsion energy	151.530938

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3100	3081	2.04
2	A₁	2952	2934	19.79
3	A₁	1419	1410	0.32
4	A₁	1318	1310	5.18
5	A₁	1242	1235	139.08
6	A₁	981	975	3.04
7	A₁	702	698	0.18
8	A₁	368	366	0.60
9	A₂	3004	2986	0.00
10	A₂	1382	1373	0.00
11	A₂	862	857	0.00
12	A₂	74	73	0.00
13	B₁	3010	2992	13.01
14	B₁	1408	1400	18.92
15	B₁	1008	1001	0.24
16	B₁	435	433	2.51
17	B₁	156	155	0.82
18	B₂	3098	3079	7.87
19	B₂	2945	2927	1.78
20	B₂	1376	1367	7.65
21	B₂	1313	1305	28.59
22	B₂	1193	1185	6.63
23	B₂	892	886	3.57
24	B₂	378	376	1.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.265
S2	0.000	0.000	1.387
C3	0.000	1.274	-1.068
C4	0.000	-1.274	-1.068
H5	0.000	2.163	-0.420
H6	0.000	-2.163	-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	1.5052	1.5052	2.1690	2.1690	2.1542	2.1542	2.1542	2.1542
S2	1.6525		2.7656	2.7656	2.8186	2.8186	3.4974	3.4974	3.4974	3.4974
C3	1.5052	2.7656		2.5470	1.1010	3.4976	1.1101	1.1101	2.8034	2.8034
C4	1.5052	2.7656	2.5470		3.4976	1.1010	2.8034	2.8034	1.1101	1.1101
H5	2.1690	2.8186	1.1010	3.4976		4.3270	1.8062	1.8062	3.8105	3.8105
H6	2.1690	2.8186	3.4976	1.1010	4.3270		3.8105	3.8105	1.8062	1.8062
H7	2.1542	3.4974	1.1101	2.8034	1.8062	3.8105		1.7718	3.1478	2.6018
H8	2.1542	3.4974	1.1101	2.8034	1.8062	3.8105	1.7718		2.6018	3.1478
H9	2.1542	3.4974	2.8034	1.1101	3.8105	1.8062	3.1478	2.6018		1.7718
H10	2.1542	3.4974	2.8034	1.1101	3.8105	1.8062	2.6018	3.1478	1.7718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.719	C1	C3	H7	109.988
C1	C3	H8	109.988	C1	C4	H6	111.719
C1	C4	H9	109.988	C1	C4	H10	109.988
S2	C1	C3	122.213	S2	C1	C4	122.213
C3	C1	C4	115.573	H5	C3	H7	109.545
H5	C3	H8	109.545	H6	C4	H9	109.545
H6	C4	H10	109.545	H7	C3	H8	105.888
H9	C4	H10	105.888

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: PBEPBEultrafine/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	-0.207
6	H	-0.207
7	H	-0.074
8	H	-0.074
9	H	-0.074
10	H	-0.074

<r²>	116.757
(<r²>)^1/2	10.805

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)