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	hartrees
Energy at 0K	-192.995145
Energy at 298.15K	-193.001029
HF Energy	-192.995145
Nuclear repulsion energy	119.921702

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	3168	3168	4.72	63.42	0.58	0.73
2	A	3109	3109	0.00	10.68	0.75	0.86
3	A	3051	3051	5.19	297.91	0.00	0.01
4	A	1828	1828	200.40	12.53	0.58	0.73
5	A	1463	1463	31.37	11.28	0.61	0.76
6	A	1456	1456	0.00	8.12	0.75	0.86
7	A	1377	1377	20.50	1.24	0.68	0.81
8	A	1078	1078	0.05	1.78	0.17	0.28
9	A	872	872	0.00	0.15	0.75	0.86
10	A	805	805	1.61	14.59	0.10	0.18
11	A	378	378	1.87	0.52	0.67	0.81
12	A	32	32	0.00	0.20	0.75	0.86
13	B	3167	3167	9.86	50.20	0.75	0.86
14	B	3116	3116	12.43	90.10	0.75	0.86
15	B	3044	3044	0.47	1.82	0.75	0.86
16	B	1481	1481	22.05	0.01	0.75	0.86
17	B	1451	1451	0.51	1.04	0.75	0.86
18	B	1386	1386	81.27	0.00	0.75	0.86
19	B	1244	1244	58.42	4.42	0.75	0.86
20	B	1114	1114	3.38	0.15	0.75	0.86
21	B	887	887	5.31	1.25	0.75	0.86
22	B	536	536	14.74	1.17	0.75	0.86
23	B	490	490	0.36	0.29	0.75	0.86
24	B	134	134	0.04	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.185
O2	0.000	0.000	1.390
C3	0.000	1.280	-0.609
C4	0.000	-1.280	-0.609
H5	0.000	2.137	0.061
H6	-0.000	-2.137	0.061
H7	0.877	1.320	-1.261
H8	-0.877	1.320	-1.260
H9	-0.877	-1.320	-1.261
H10	0.877	-1.320	-1.260

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2053	1.5066	1.5066	2.1409	2.1409	2.1449	2.1448	2.1449	2.1448
O2	1.2053		2.3742	2.3742	2.5171	2.5171	3.0884	3.0880	3.0884	3.0880
C3	1.5066	2.3742		2.5610	1.0875	3.4828	1.0931	1.0931	2.8206	2.8210
C4	1.5066	2.3742	2.5610		3.4828	1.0875	2.8206	2.8210	1.0931	1.0931
H5	2.1409	2.5171	1.0875	3.4828		4.2746	1.7837	1.7837	3.8037	3.8037
H6	2.1409	2.5171	3.4828	1.0875	4.2746		3.8037	3.8037	1.7837	1.7837
H7	2.1449	3.0884	1.0931	2.8206	1.7837	3.8037		1.7540	3.1692	2.6404
H8	2.1448	3.0880	1.0931	2.8210	1.7837	3.8037	1.7540		2.6404	3.1705
H9	2.1449	3.0884	2.8206	1.0931	3.8037	1.7837	3.1692	2.6404		1.7540
H10	2.1448	3.0880	2.8210	1.0931	3.8037	1.7837	2.6404	3.1705	1.7540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.188	C1	C3	H7	110.173
C1	C3	H8	110.168	C1	C4	H6	110.188
C1	C4	H9	110.173	C1	C4	H10	110.168
O2	C1	C3	121.800	O2	C1	C4	121.800
C3	C1	C4	116.401	H5	C3	H7	109.774
H5	C3	H8	109.772	H6	C4	H9	109.774
H6	C4	H10	109.772	H7	C3	H8	106.705
H9	C4	H10	106.705

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: PBE1PBE/6-311+G(3df,2p)

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	0.402
2	O	-0.727
3	C	-0.258
4	C	-0.258
5	H	0.128
6	H	0.128
7	H	0.146
8	H	0.146
9	H	0.146
10	H	0.146

<r²>	81.319
(<r²>)^1/2	9.018

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: PBE1PBE/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)