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	hartrees
Energy at 0K	-193.152303
Energy at 298.15K	-193.158171
HF Energy	-193.152303
Nuclear repulsion energy	119.751345

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	3154	3019	5.35	64.17	0.57	0.73
2	A	3094	2962	0.00	11.09	0.75	0.86
3	A	3039	2909	5.79	296.77	0.00	0.01
4	A	1808	1731	196.74	12.23	0.57	0.72
5	A	1463	1401	31.48	11.52	0.62	0.76
6	A	1457	1395	0.00	8.29	0.75	0.86
7	A	1376	1318	20.24	1.34	0.63	0.77
8	A	1076	1030	0.04	1.80	0.18	0.30
9	A	873	836	0.00	0.16	0.75	0.86
10	A	794	760	1.85	14.71	0.10	0.19
11	A	378	361	1.84	0.56	0.67	0.80
12	A	30	29	0.00	0.21	0.75	0.86
13	B	3153	3018	10.83	50.71	0.75	0.86
14	B	3101	2968	13.97	90.61	0.75	0.86
15	B	3032	2903	0.66	2.15	0.75	0.86
16	B	1481	1418	21.19	0.01	0.75	0.86
17	B	1451	1389	0.55	1.14	0.75	0.86
18	B	1381	1322	70.97	0.05	0.75	0.86
19	B	1237	1184	66.33	4.35	0.75	0.86
20	B	1112	1064	3.22	0.13	0.75	0.86
21	B	882	845	6.71	1.37	0.75	0.86
22	B	534	511	14.18	1.25	0.75	0.86
23	B	490	469	0.35	0.28	0.75	0.86
24	B	132	126	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	1.392
C3	0.000	1.283	-0.610
C4	0.000	-1.283	-0.610
H5	0.001	2.140	0.060
H6	-0.001	-2.140	0.060
H7	0.877	1.324	-1.261
H8	-0.877	1.325	-1.261
H9	-0.877	-1.324	-1.261
H10	0.877	-1.325	-1.261

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2071	1.5096	1.5096	2.1437	2.1437	2.1480	2.1481	2.1480	2.1481
O2	1.2071		2.3780	2.3780	2.5208	2.5208	3.0924	3.0921	3.0924	3.0921
C3	1.5096	2.3780		2.5668	1.0873	3.4883	1.0929	1.0929	2.8271	2.8277
C4	1.5096	2.3780	2.5668		3.4883	1.0873	2.8271	2.8277	1.0929	1.0929
H5	2.1437	2.5208	1.0873	3.4883		4.2800	1.7827	1.7828	3.8100	3.8101
H6	2.1437	2.5208	3.4883	1.0873	4.2800		3.8100	3.8101	1.7827	1.7828
H7	2.1480	3.0924	1.0929	2.8271	1.7827	3.8100		1.7538	3.1762	2.6491
H8	2.1481	3.0921	1.0929	2.8277	1.7828	3.8101	1.7538		2.6491	3.1779
H9	2.1480	3.0924	2.8271	1.0929	3.8100	1.7827	3.1762	2.6491		1.7538
H10	2.1481	3.0921	2.8277	1.0929	3.8101	1.7828	2.6491	3.1779	1.7538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.209	C1	C3	H7	110.220
C1	C3	H8	110.226	C1	C4	H6	110.209
C1	C4	H9	110.220	C1	C4	H10	110.226
O2	C1	C3	121.773	O2	C1	C4	121.773
C3	C1	C4	116.454	H5	C3	H7	109.704
H5	C3	H8	109.712	H6	C4	H9	109.704
H6	C4	H10	109.712	H7	C3	H8	106.707
H9	C4	H10	106.707

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B3PW91/6-311+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	0.369
2	O	-0.702
3	C	-0.283
4	C	-0.283
5	H	0.137
6	H	0.137
7	H	0.156
8	H	0.156
9	H	0.156
10	H	0.156

<r²>	81.501
(<r²>)^1/2	9.028

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)