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	hartrees
Energy at 0K	-192.092872
Energy at 298.15K	-192.098886
HF Energy	-192.092872
Nuclear repulsion energy	118.399699

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	3161	3050	6.66	70.36	0.59	0.74
2	A	3100	2991	0.00	8.21	0.75	0.86
3	A	3055	2948	4.39	177.74	0.01	0.02
4	A	1758	1697	86.89	2.99	0.48	0.65
5	A	1533	1479	0.00	39.89	0.75	0.86
6	A	1524	1471	30.33	39.45	0.74	0.85
7	A	1435	1385	27.23	4.29	0.61	0.76
8	A	1109	1070	0.03	4.92	0.58	0.73
9	A	935	902	0.00	3.27	0.75	0.86
10	A	758	732	0.85	11.55	0.18	0.30
11	A	383	369	0.87	0.35	0.37	0.54
12	A	78	75	0.00	0.07	0.75	0.86
13	B	3160	3049	12.26	50.88	0.75	0.86
14	B	3109	2999	16.59	99.23	0.75	0.86
15	B	3048	2941	0.68	0.46	0.75	0.86
16	B	1557	1502	27.50	0.35	0.75	0.86
17	B	1520	1467	0.93	1.15	0.75	0.86
18	B	1426	1376	47.56	8.26	0.75	0.86
19	B	1221	1178	99.85	0.02	0.75	0.86
20	B	1153	1113	7.16	0.01	0.75	0.86
21	B	897	865	11.76	2.82	0.75	0.86
22	B	511	493	12.08	2.17	0.75	0.86
23	B	507	489	0.06	1.34	0.75	0.86
24	B	153	148	0.55	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.196
O2	0.000	0.000	1.428
C3	0.000	1.283	-0.630
C4	0.000	-1.283	-0.630
H5	0.001	2.147	0.036
H6	-0.001	-2.147	0.036
H7	0.885	1.314	-1.278
H8	-0.885	1.315	-1.277
H9	-0.885	-1.314	-1.278
H10	0.885	-1.315	-1.277

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2324	1.5256	1.5256	2.1530	2.1530	2.1636	2.1636	2.1636	2.1636
O2	1.2324		2.4253	2.4253	2.5586	2.5586	3.1356	3.1354	3.1356	3.1354
C3	1.5256	2.4253		2.5656	1.0915	3.4941	1.0969	1.0969	2.8189	2.8193
C4	1.5256	2.4253	2.5656		3.4941	1.0915	2.8189	2.8193	1.0969	1.0969
H5	2.1530	2.5586	1.0915	3.4941		4.2941	1.7897	1.7898	3.8067	3.8068
H6	2.1530	2.5586	3.4941	1.0915	4.2941		3.8067	3.8068	1.7897	1.7898
H7	2.1636	3.1356	1.0969	2.8189	1.7897	3.8067		1.7697	3.1683	2.6287
H8	2.1636	3.1354	1.0969	2.8193	1.7898	3.8068	1.7697		2.6287	3.1695
H9	2.1636	3.1356	2.8189	1.0969	3.8067	1.7897	3.1683	2.6287		1.7697
H10	2.1636	3.1354	2.8193	1.0969	3.8068	1.7898	2.6287	3.1695	1.7697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.586	C1	C3	H7	110.101
C1	C3	H8	110.105	C1	C4	H6	109.586
C1	C4	H9	110.101	C1	C4	H10	110.105
O2	C1	C3	122.772	O2	C1	C4	122.772
C3	C1	C4	114.456	H5	C3	H7	109.734
H5	C3	H8	109.742	H6	C4	H9	109.734
H6	C4	H10	109.742	H7	C3	H8	107.548
H9	C4	H10	107.548

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B3LYPultrafine/3-21G

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	0.405
2	O	-0.430
3	C	-0.634
4	C	-0.634
5	H	0.223
6	H	0.223
7	H	0.211
8	H	0.212
9	H	0.211
10	H	0.212

<r²>	82.701
(<r²>)^1/2	9.094

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: B3LYPultrafine/3-21G

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)