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	hartrees
Energy at 0K	-191.926107
Energy at 298.15K	-191.930624
HF Energy	-191.344361
Nuclear repulsion energy	111.596759

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3381	3381
2	A'	3254	3254
3	A'	3250	3250
4	A'	3121	3121
5	A'	1636	1636
6	A'	1523	1523
7	A'	1509	1509
8	A'	1436	1436
9	A'	1306	1306
10	A'	1089	1089
11	A'	948	948
12	A'	844	844
13	A'	526	526
14	A'	388	388
15	A"	3209	3209
16	A"	1518	1518
17	A"	1041	1041
18	A"	698	698
19	A"	510	510
20	A"	342	342
21	A"	15	15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.142	0.000
O2	0.448	1.304	0.000
C3	-1.430	-0.087	0.000
C4	0.918	-1.060	0.000
H5	-2.092	0.765	0.000
H6	-1.846	-1.084	0.000
H7	1.951	-0.723	0.000
H8	0.735	-1.678	0.880
H9	0.735	-1.678	-0.880

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2459	1.4484	1.5127	2.1828	2.2156	2.1340	2.1507	2.1507
O2	1.2459		2.3377	2.4107	2.5968	3.3115	2.5231	3.1222	3.1222
C3	1.4484	2.3377		2.5423	1.0791	1.0800	3.4406	2.8273	2.8273
C4	1.5127	2.4107	2.5423		3.5206	2.7641	1.0865	1.0908	1.0908
H5	2.1828	2.5968	1.0791	3.5206		1.8657	4.3081	3.8387	3.8387
H6	2.2156	3.3115	1.0800	2.7641	1.8657		3.8139	2.7907	2.7907
H7	2.1340	2.5231	3.4406	1.0865	4.3081	3.8139		1.7792	1.7792
H8	2.1507	3.1222	2.8273	1.0908	3.8387	2.7907	1.7792		1.7609
H9	2.1507	3.1222	2.8273	1.0908	3.8387	2.7907	1.7792	1.7609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.727	C1	C3	H6	121.712
C1	C4	H7	109.280	C1	C4	H8	110.347
C1	C4	H9	110.347	O2	C1	C3	120.184
O2	C1	C4	121.524	C3	C1	C4	118.292
H5	C3	H6	119.561	H7	C4	H8	109.603
H7	C4	H9	109.603	H8	C4	H9	107.638

All results from a given calculation for CH₃COCH₂ (Acetonyl radical)

using model chemistry: ROMP2/6-31+G**

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	0.326
2	O	-0.541
3	C	-0.191
4	C	-0.420
5	H	0.185
6	H	0.162
7	H	0.178
8	H	0.150
9	H	0.150

<r²>	77.337
(<r²>)^1/2	8.794

All results from a given calculation for CH3COCH2 (Acetonyl radical)

using model chemistry: ROMP2/6-31+G**

States and conformations

All results from a given calculation for CH₃COCH₂ (Acetonyl radical)