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	hartrees
Energy at 0K	-192.336992
Energy at 298.15K	-192.341629
HF Energy	-192.147618
Nuclear repulsion energy	111.898406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3295	3295	5.55
2	A'	3178	3178	11.95
3	A'	3175	3175	1.10
4	A'	3063	3063	5.05
5	A'	1685	1685	128.08
6	A'	1505	1505	15.40
7	A'	1484	1484	34.05
8	A'	1420	1420	33.60
9	A'	1280	1280	64.47
10	A'	1082	1082	5.84
11	A'	932	932	6.55
12	A'	823	823	1.87
13	A'	529	529	14.86
14	A'	386	386	1.57
15	A"	3126	3126	14.68
16	A"	1510	1510	10.46
17	A"	1044	1044	5.15
18	A"	720	720	35.91
19	A"	513	513	1.87
20	A"	352	352	0.02
21	A"	71	71	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.151	0.000
O2	0.429	1.301	0.000
C3	-1.427	-0.102	0.000
C4	0.931	-1.049	0.000
H5	-2.099	0.745	0.000
H6	-1.837	-1.104	0.000
H7	1.962	-0.703	0.000
H8	0.759	-1.673	0.880
H9	0.759	-1.673	-0.880

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2269	1.4491	1.5186	2.1816	2.2253	2.1399	2.1632	2.1632
O2	1.2269		2.3266	2.4023	2.5889	3.3046	2.5226	3.1190	3.1190
C3	1.4491	2.3266		2.5404	1.0815	1.0827	3.4416	2.8318	2.8318
C4	1.5186	2.4023	2.5404		3.5210	2.7687	1.0878	1.0929	1.0929
H5	2.1816	2.5889	1.0815	3.5210		1.8673	4.3116	3.8457	3.8457
H6	2.2253	3.3046	1.0827	2.7687	1.8673		3.8206	2.7997	2.7997
H7	2.1399	2.5226	3.4416	1.0878	4.3116	3.8206		1.7790	1.7790
H8	2.1632	3.1190	2.8318	1.0929	3.8457	2.7997	1.7790		1.7602
H9	2.1632	3.1190	2.8318	1.0929	3.8457	2.7997	1.7790	1.7602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.370	C1	C3	H6	122.364
C1	C4	H7	109.259	C1	C4	H8	110.803
C1	C4	H9	110.803	O2	C1	C3	120.553
O2	C1	C4	121.724	C3	C1	C4	117.723
H5	C3	H6	119.266	H7	C4	H8	109.332
H7	C4	H9	109.332	H8	C4	H9	107.275

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

using model chemistry: B2PLYP/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	0.279
2	O	-0.305
3	C	-0.434
4	C	-0.711
5	H	0.243
6	H	0.226
7	H	0.243
8	H	0.230
9	H	0.230

	x	y	z	Total
	-1.287	-2.669	0.000	2.963
CHELPG
AIM
ESP

	x	y	z
x	6.066	0.197	0.000
y	0.197	5.723	0.000
z	0.000	0.000	3.450

<r²>	76.939
(<r²>)^1/2	8.771

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

using model chemistry: B2PLYP/6-311G*

States and conformations

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