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	hartrees
Energy at 0K	-191.988316
Energy at 298.15K	-191.992939
HF Energy	-191.380265
Nuclear repulsion energy	111.687870

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3328	3328
2	A'	3206	3206
3	A'	3200	3200
4	A'	3080	3080
5	A'	1667	1667
6	A'	1494	1494
7	A'	1481	1481
8	A'	1405	1405
9	A'	1280	1280
10	A'	1075	1075
11	A'	927	927
12	A'	832	832
13	A'	525	525
14	A'	382	382
15	A"	3163	3163
16	A"	1497	1497
17	A"	1030	1030
18	A"	704	704
19	A"	512	512
20	A"	353	353
21	A"	66	66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.152	0.000
O2	0.404	1.314	0.000
C3	-1.427	-0.137	0.000
C4	0.952	-1.030	0.000
H5	-2.119	0.696	0.000
H6	-1.808	-1.151	0.000
H7	1.979	-0.665	0.000
H8	0.783	-1.654	0.883
H9	0.783	-1.654	-0.883

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2304	1.4559	1.5179	2.1878	2.2287	2.1409	2.1575	2.1575
O2	1.2304		2.3362	2.4076	2.5977	3.3122	2.5292	3.1200	3.1200
C3	1.4559	2.3362		2.5412	1.0829	1.0835	3.4466	2.8223	2.8223
C4	1.5179	2.4076	2.5412		3.5230	2.7627	1.0900	1.0943	1.0943
H5	2.1878	2.5977	1.0829	3.5230		1.8732	4.3181	3.8372	3.8372
H6	2.2287	3.3122	1.0835	2.7627	1.8732		3.8180	2.7830	2.7830
H7	2.1409	2.5292	3.4466	1.0900	4.3181	3.8180		1.7858	1.7858
H8	2.1575	3.1200	2.8223	1.0943	3.8372	2.7830	1.7858		1.7660
H9	2.1575	3.1200	2.8223	1.0943	3.8372	2.7830	1.7858	1.7660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.286	C1	C3	H6	122.030
C1	C4	H7	109.258	C1	C4	H8	110.308
C1	C4	H9	110.308	O2	C1	C3	120.611
O2	C1	C4	121.987	C3	C1	C4	117.402
H5	C3	H6	119.685	H7	C4	H8	109.680
H7	C4	H9	109.680	H8	C4	H9	107.586

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

using model chemistry: ROMP2/6-311G**

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	0.270
2	O	-0.431
3	C	-0.207
4	C	-0.266
5	H	0.150
6	H	0.127
7	H	0.133
8	H	0.112
9	H	0.112

<r²>	77.145
(<r²>)^1/2	8.783

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

using model chemistry: ROMP2/6-311G**

States and conformations

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