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	hartrees
Energy at 0K	-192.907875
Energy at 298.15K	-192.913660
HF Energy	-192.907875
Nuclear repulsion energy	118.396159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3109	3058	7.24	73.83	0.59	0.74
2	A	3044	2994	0.00	12.40	0.75	0.86
3	A	2987	2937	6.14	211.86	0.01	0.02
4	A	1766	1737	137.65	5.68	0.37	0.54
5	A	1450	1426	25.18	32.20	0.72	0.84
6	A	1444	1420	0.00	32.81	0.75	0.86
7	A	1354	1331	18.89	4.95	0.55	0.71
8	A	1056	1039	0.14	4.27	0.54	0.70
9	A	858	843	0.00	3.52	0.75	0.86
10	A	773	760	1.38	10.68	0.17	0.28
11	A	367	361	1.23	0.49	0.49	0.66
12	A	40	39	0.00	0.08	0.75	0.86
13	B	3108	3057	10.67	58.44	0.75	0.86
14	B	3050	3000	17.34	107.48	0.75	0.86
15	B	2980	2931	1.24	1.75	0.75	0.86
16	B	1467	1443	21.43	0.31	0.75	0.86
17	B	1440	1416	0.34	2.17	0.75	0.86
18	B	1357	1334	66.74	7.52	0.75	0.86
19	B	1208	1188	76.17	0.55	0.75	0.86
20	B	1087	1069	5.07	0.05	0.75	0.86
21	B	860	846	6.88	3.37	0.75	0.86
22	B	515	506	11.94	1.81	0.75	0.86
23	B	471	463	0.01	1.00	0.75	0.86
24	B	133	131	0.34	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.186
O2	0.000	0.000	1.412
C3	0.000	1.294	-0.618
C4	0.000	-1.294	-0.618
H5	0.000	2.158	0.061
H6	-0.000	-2.158	0.061
H7	0.886	1.341	-1.278
H8	-0.886	1.341	-1.277
H9	-0.886	-1.341	-1.278
H10	0.886	-1.341	-1.277

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2254	1.5236	1.5236	2.1615	2.1615	2.1741	2.1741	2.1741	2.1741
O2	1.2254		2.4072	2.4072	2.5455	2.5455	3.1331	3.1329	3.1331	3.1329
C3	1.5236	2.4072		2.5878	1.0994	3.5181	1.1053	1.1053	2.8570	2.8574
C4	1.5236	2.4072	2.5878		3.5181	1.0994	2.8570	2.8574	1.1053	1.1053
H5	2.1615	2.5455	1.0994	3.5181		4.3159	1.8013	1.8014	3.8500	3.8500
H6	2.1615	2.5455	3.5181	1.0994	4.3159		3.8500	3.8500	1.8013	1.8014
H7	2.1741	3.1331	1.1053	2.8570	1.8013	3.8500		1.7716	3.2143	2.6826
H8	2.1741	3.1329	1.1053	2.8574	1.8014	3.8500	1.7716		2.6826	3.2153
H9	2.1741	3.1331	2.8570	1.1053	3.8500	1.8013	3.2143	2.6826		1.7716
H10	2.1741	3.1329	2.8574	1.1053	3.8500	1.8014	2.6826	3.2153	1.7716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.932	C1	C3	H7	110.572
C1	C3	H8	110.575	C1	C4	H6	109.932
C1	C4	H9	110.572	C1	C4	H10	110.575
O2	C1	C3	121.873	O2	C1	C4	121.873
C3	C1	C4	116.253	H5	C3	H7	109.580
H5	C3	H8	109.583	H6	C4	H9	109.580
H6	C4	H10	109.583	H7	C3	H8	106.538
H9	C4	H10	106.538

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: PBEPBEultrafine/6-31G*

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	0.426
2	O	-0.395
3	C	-0.567
4	C	-0.567
5	H	0.192
6	H	0.192
7	H	0.180
8	H	0.180
9	H	0.180
10	H	0.180

<r²>	82.680
(<r²>)^1/2	9.093

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)