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	hartrees
Energy at 0K	-192.885163
Energy at 298.15K	-192.891166
HF Energy	-192.885163
Nuclear repulsion energy	118.938209

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	3202	3063	5.26	69.10	0.62	0.76
2	A	3138	3002	0.00	10.11	0.75	0.86
3	A	3069	2936	6.01	219.47	0.01	0.02
4	A	1765	1688	121.97	4.43	0.42	0.59
5	A	1511	1445	35.05	35.39	0.73	0.84
6	A	1511	1445	0.54	35.61	0.75	0.86
7	A	1440	1377	27.65	4.16	0.66	0.80
8	A	1116	1067	0.00	4.89	0.58	0.73
9	A	930	890	0.00	4.04	0.75	0.86
10	A	819	783	0.23	10.97	0.15	0.27
11	A	389	372	1.51	0.44	0.54	0.70
12	A	59	57	0.00	0.12	0.75	0.86
13	B	3201	3062	10.56	55.16	0.75	0.86
14	B	3145	3008	17.12	109.27	0.75	0.86
15	B	3064	2931	1.10	0.93	0.75	0.86
16	B	1531	1465	33.61	0.38	0.75	0.86
17	B	1504	1438	1.70	1.90	0.75	0.86
18	B	1435	1372	72.83	7.35	0.75	0.86
19	B	1292	1236	86.18	0.05	0.75	0.86
20	B	1154	1104	7.20	0.05	0.75	0.86
21	B	938	897	2.44	3.13	0.75	0.86
22	B	537	514	15.08	2.38	0.75	0.86
23	B	501	479	0.03	1.43	0.75	0.86
24	B	139	133	0.26	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.173
O2	0.000	0.000	1.411
C3	0.000	1.284	-0.616
C4	0.000	-1.284	-0.616
H5	-0.001	2.137	0.065
H6	0.001	-2.137	0.065
H7	0.882	1.337	-1.265
H8	-0.881	1.337	-1.267
H9	-0.882	-1.337	-1.265
H10	0.881	-1.337	-1.267

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2379	1.5066	1.5066	2.1394	2.1394	2.1527	2.1528	2.1527	2.1528
O2	1.2379		2.3988	2.3988	2.5253	2.5253	3.1189	3.1195	3.1189	3.1195
C3	1.5066	2.3988		2.5678	1.0908	3.4875	1.0966	1.0966	2.8409	2.8403
C4	1.5066	2.3988	2.5678		3.4875	1.0908	2.8409	2.8403	1.0966	1.0966
H5	2.1394	2.5253	1.0908	3.4875		4.2732	1.7851	1.7852	3.8228	3.8228
H6	2.1394	2.5253	3.4875	1.0908	4.2732		3.8228	3.8228	1.7851	1.7852
H7	2.1527	3.1189	1.0966	2.8409	1.7851	3.8228		1.7625	3.2038	2.6741
H8	2.1528	3.1195	1.0966	2.8403	1.7852	3.8228	1.7625		2.6741	3.2015
H9	2.1527	3.1189	2.8409	1.0966	3.8228	1.7851	3.2038	2.6741		1.7625
H10	2.1528	3.1195	2.8403	1.0966	3.8228	1.7852	2.6741	3.2015	1.7625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.868	C1	C3	H7	110.586
C1	C3	H8	110.594	C1	C4	H6	109.868
C1	C4	H9	110.586	C1	C4	H10	110.594
O2	C1	C3	121.552	O2	C1	C4	121.552
C3	C1	C4	116.896	H5	C3	H7	109.389
H5	C3	H8	109.395	H6	C4	H9	109.389
H6	C4	H10	109.395	H7	C3	H8	106.954
H9	C4	H10	106.954

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: HSEh1PBE/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	0.366
2	O	-0.414
3	C	-0.556
4	C	-0.556
5	H	0.204
6	H	0.204
7	H	0.188
8	H	0.188
9	H	0.188
10	H	0.188

<r²>	82.103
(<r²>)^1/2	9.061

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: HSEh1PBE/6-31G

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)