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	hartrees
Energy at 0K	-191.419099
Energy at 298.15K
HF Energy	-191.419099
Nuclear repulsion energy	112.946380

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.162	0.000
O2	0.345	1.302	0.000
C3	-1.422	-0.193	0.000
C4	0.995	-0.973	0.000
H5	-2.147	0.594	0.000
H6	-1.746	-1.213	0.000
H7	1.999	-0.579	0.000
H8	0.848	-1.598	0.874
H9	0.848	-1.598	-0.874

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.1912	1.4654	1.5099	2.1899	2.2224	2.1320	2.1398	2.1398
O2	1.1912		2.3143	2.3669	2.5902	3.2708	2.5055	3.0702	3.0702
C3	1.4654	2.3143		2.5400	1.0701	1.0707	3.4425	2.8084	2.8084
C4	1.5099	2.3669	2.5400		3.5114	2.7514	1.0783	1.0840	1.0840
H5	2.1899	2.5902	1.0701	3.5114		1.8516	4.3087	3.8124	3.8124
H6	2.2224	3.2708	1.0707	2.7514	1.8516		3.7979	2.7633	2.7633
H7	2.1320	2.5055	3.4425	1.0783	4.3087	3.7979		1.7681	1.7681
H8	2.1398	3.0702	2.8084	1.0840	3.8124	2.7633	1.7681		1.7476
H9	2.1398	3.0702	2.8084	1.0840	3.8124	2.7633	1.7681	1.7476

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.637	C1	C3	H6	121.623
C1	C4	H7	109.801	C1	C4	H8	110.077
C1	C4	H9	110.077	O2	C1	C3	120.834
O2	C1	C4	121.945	C3	C1	C4	117.221
H5	C3	H6	119.740	H7	C4	H8	109.712
H7	C4	H9	109.712	H8	C4	H9	107.427

Number	Element	Mulliken
1	C	0.621
2	O	-0.677
3	C	-0.804
4	C	-0.743
5	H	0.388
6	H	0.443
7	H	0.300
8	H	0.236
9	H	0.236

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

using model chemistry: ROHF/aug-cc-pVQZ

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
You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	-1.112	-3.170	0.000	3.359
CHELPG
AIM
ESP

<r²>	76.098
(<r²>)^1/2	8.723

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

using model chemistry: ROHF/aug-cc-pVQZ

States and conformations

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