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	hartrees
Energy at 0K	-515.830151
Energy at 298.15K	-515.835892
HF Energy	-515.830151
Nuclear repulsion energy	152.267255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3082	3047	1.85
2	A₁	2949	2916	18.65
3	A₁	1439	1423	0.02
4	A₁	1338	1323	3.74
5	A₁	1247	1233	140.45
6	A₁	984	973	4.65
7	A₁	699	691	0.12
8	A₁	363	359	0.57
9	A₂	2990	2957	0.00
10	A₂	1407	1391	0.00
11	A₂	880	870	0.00
12	A₂	84	83	0.00
13	B₁	2996	2963	11.30
14	B₁	1431	1415	18.93
15	B₁	1029	1017	0.18
16	B₁	433	428	2.45
17	B₁	152	150	0.78
18	B₂	3080	3046	7.68
19	B₂	2942	2909	1.61
20	B₂	1400	1384	6.90
21	B₂	1327	1312	25.84
22	B₂	1187	1174	8.93
23	B₂	896	886	4.15
24	B₂	373	369	1.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.261
S2	0.000	0.000	1.380
C3	0.000	1.268	-1.064
C4	0.000	-1.268	-1.064
H5	0.000	2.155	-0.423
H6	0.000	-2.155	-0.423
H7	0.880	1.295	-1.728
H8	-0.880	1.295	-1.728
H9	-0.880	-1.295	-1.728
H10	0.880	-1.295	-1.728

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6411	1.5010	1.5010	2.1611	2.1611	2.1457	2.1457	2.1457	2.1457
S2	1.6411		2.7536	2.7536	2.8102	2.8102	3.4803	3.4803	3.4803	3.4803
C3	1.5010	2.7536		2.5361	1.0940	3.4824	1.1029	1.1029	2.7901	2.7901
C4	1.5010	2.7536	2.5361		3.4824	1.0940	2.7901	2.7901	1.1029	1.1029
H5	2.1611	2.8102	1.0940	3.4824		4.3099	1.7933	1.7933	3.7918	3.7918
H6	2.1611	2.8102	3.4824	1.0940	4.3099		3.7918	3.7918	1.7933	1.7933
H7	2.1457	3.4803	1.1029	2.7901	1.7933	3.7918		1.7607	3.1317	2.5899
H8	2.1457	3.4803	1.1029	2.7901	1.7933	3.7918	1.7607		2.5899	3.1317
H9	2.1457	3.4803	2.7901	1.1029	3.7918	1.7933	3.1317	2.5899		1.7607
H10	2.1457	3.4803	2.7901	1.1029	3.7918	1.7933	2.5899	3.1317	1.7607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.816	C1	C3	H7	110.040
C1	C3	H8	110.040	C1	C4	H6	111.816
C1	C4	H9	110.040	C1	C4	H10	110.040
S2	C1	C3	122.348	S2	C1	C4	122.348
C3	C1	C4	115.303	H5	C3	H7	109.428
H5	C3	H8	109.428	H6	C4	H9	109.428
H6	C4	H10	109.428	H7	C3	H8	105.914
H9	C4	H10	105.914

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	0.181
2	S	-0.326
3	C	-0.601
4	C	-0.601
5	H	0.254
6	H	0.254
7	H	0.210
8	H	0.210
9	H	0.210
10	H	0.210

<r²>	115.820
(<r²>)^1/2	10.762

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)