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	hartrees
Energy at 0K	-192.465106
Energy at 298.15K	-192.469716
HF Energy	-192.465106
Nuclear repulsion energy	112.021520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3268	3146	6.00
2	A'	3159	3041	10.37
3	A'	3150	3033	3.37
4	A'	3043	2930	4.94
5	A'	1624	1563	76.45
6	A'	1484	1429	17.07
7	A'	1463	1409	36.02
8	A'	1399	1347	36.34
9	A'	1274	1227	52.94
10	A'	1069	1029	4.51
11	A'	927	892	4.28
12	A'	826	795	2.71
13	A'	526	506	14.30
14	A'	382	368	2.00
15	A"	3106	2990	13.86
16	A"	1489	1433	11.30
17	A"	1029	991	6.89
18	A"	738	711	33.21
19	A"	508	489	2.14
20	A"	361	347	0.04
21	A"	59	57	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.148	0.000
O2	0.453	1.291	0.000
C3	-1.423	-0.071	0.000
C4	0.908	-1.065	0.000
H5	-2.080	0.791	0.000
H6	-1.859	-1.065	0.000
H7	1.949	-0.741	0.000
H8	0.727	-1.690	0.880
H9	0.727	-1.690	-0.880

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2296	1.4396	1.5152	2.1769	2.2193	2.1420	2.1637	2.1637
O2	1.2296		2.3180	2.3997	2.5810	3.3005	2.5236	3.1204	3.1204
C3	1.4396	2.3180		2.5342	1.0841	1.0852	3.4376	2.8318	2.8318
C4	1.5152	2.3997	2.5342		3.5176	2.7670	1.0896	1.0947	1.0947
H5	2.1769	2.5810	1.0841	3.5176		1.8695	4.3101	3.8485	3.8485
H6	2.2193	3.3005	1.0852	2.7670	1.8695		3.8212	2.8024	2.8024
H7	2.1420	2.5236	3.4376	1.0896	4.3101	3.8212		1.7795	1.7795
H8	2.1637	3.1204	2.8318	1.0947	3.8485	2.8024	1.7795		1.7608
H9	2.1637	3.1204	2.8318	1.0947	3.8485	2.8024	1.7795	1.7608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.537	C1	C3	H6	122.424
C1	C4	H7	109.553	C1	C4	H8	110.969
C1	C4	H9	110.969	O2	C1	C3	120.349
O2	C1	C4	121.565	C3	C1	C4	118.086
H5	C3	H6	119.039	H7	C4	H8	109.111
H7	C4	H9	109.111	H8	C4	H9	107.069

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

using model chemistry: B3PW91/6-311G*

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	0.267
2	O	-0.307
3	C	-0.431
4	C	-0.738
5	H	0.249
6	H	0.230
7	H	0.253
8	H	0.239
9	H	0.239

	x	y	z	Total
	-1.344	-2.639	0.000	2.962
CHELPG
AIM
ESP

	x	y	z
x	6.210	0.231	0.000
y	0.231	5.858	0.000
z	0.000	0.000	3.471

<r²>	76.549
(<r²>)^1/2	8.749

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

using model chemistry: B3PW91/6-311G*

States and conformations

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