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	hartrees
Energy at 0K	-192.032911
Energy at 298.15K	-192.038941
HF Energy	-192.032911
Nuclear repulsion energy	118.742120

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	3197	3197	4.00	69.85	0.62	0.77
2	A	3142	3142	0.00	6.91	0.75	0.86
3	A	3084	3084	2.84	175.19	0.01	0.02
4	A	1802	1802	98.11	3.78	0.56	0.72
5	A	1536	1536	0.00	39.55	0.75	0.86
6	A	1529	1529	31.18	39.08	0.74	0.85
7	A	1449	1449	34.57	3.59	0.70	0.82
8	A	1119	1119	0.26	4.70	0.59	0.74
9	A	943	943	0.00	3.28	0.75	0.86
10	A	777	777	0.56	11.81	0.17	0.29
11	A	394	394	1.08	0.28	0.38	0.56
12	A	62	62	0.00	0.07	0.75	0.86
13	B	3195	3195	8.42	49.60	0.75	0.86
14	B	3149	3149	11.06	100.41	0.75	0.86
15	B	3078	3078	0.35	0.04	0.75	0.86
16	B	1562	1562	35.55	0.36	0.75	0.86
17	B	1523	1523	1.88	0.77	0.75	0.86
18	B	1439	1439	66.87	7.21	0.75	0.86
19	B	1240	1240	102.68	0.00	0.75	0.86
20	B	1166	1166	10.03	0.00	0.75	0.86
21	B	915	915	7.66	2.85	0.75	0.86
22	B	520	520	12.29	2.17	0.75	0.86
23	B	518	518	0.08	1.36	0.75	0.86
24	B	153	153	0.55	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.197
O2	0.000	0.000	1.425
C3	0.000	1.277	-0.629
C4	0.000	-1.277	-0.629
H5	-0.001	2.144	0.032
H6	0.001	-2.144	0.032
H7	0.885	1.304	-1.275
H8	-0.884	1.303	-1.276
H9	-0.885	-1.304	-1.275
H10	0.884	-1.303	-1.276

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2281	1.5207	1.5207	2.1504	2.1504	2.1565	2.1565	2.1565	2.1565
O2	1.2281		2.4187	2.4187	2.5569	2.5569	3.1263	3.1267	3.1263	3.1267
C3	1.5207	2.4187		2.5531	1.0909	3.4839	1.0959	1.0959	2.8034	2.8029
C4	1.5207	2.4187	2.5531		3.4839	1.0909	2.8034	2.8029	1.0959	1.0959
H5	2.1504	2.5569	1.0909	3.4839		4.2881	1.7884	1.7884	3.7920	3.7920
H6	2.1504	2.5569	3.4839	1.0909	4.2881		3.7920	3.7920	1.7884	1.7884
H7	2.1565	3.1263	1.0959	2.8034	1.7884	3.7920		1.7696	3.1520	2.6074
H8	2.1565	3.1267	1.0959	2.8029	1.7884	3.7920	1.7696		2.6074	3.1503
H9	2.1565	3.1263	2.8034	1.0959	3.7920	1.7884	3.1520	2.6074		1.7696
H10	2.1565	3.1267	2.8029	1.0959	3.7920	1.7884	2.6074	3.1503	1.7696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.764	C1	C3	H7	109.944
C1	C3	H8	109.951	C1	C4	H6	109.764
C1	C4	H9	109.944	C1	C4	H10	109.951
O2	C1	C3	122.917	O2	C1	C4	122.917
C3	C1	C4	114.166	H5	C3	H7	109.733
H5	C3	H8	109.740	H6	C4	H9	109.733
H6	C4	H10	109.740	H7	C3	H8	107.680
H9	C4	H10	107.680

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: wB97X-D/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	0.414
2	O	-0.444
3	C	-0.697
4	C	-0.697
5	H	0.248
6	H	0.248
7	H	0.232
8	H	0.232
9	H	0.232
10	H	0.232

<r²>	82.195
(<r²>)^1/2	9.066

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: wB97X-D/3-21G

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)