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	hartrees
Energy at 0K	-230.953163
Energy at 298.15K
HF Energy	-230.953163
Nuclear repulsion energy	169.868591

Atom	x (Å)	y (Å)	z (Å)
O1	-0.169	1.867	0.000
C2	-0.045	0.673	0.000
C3	0.065	-0.380	1.105
C4	0.065	-0.380	-1.105
C5	0.065	-1.470	0.000
H6	0.982	-2.065	0.000
H7	-0.789	-2.151	0.000
H8	-0.820	-0.436	1.748
H9	-0.820	-0.436	-1.748
H10	0.944	-0.252	1.748
H11	0.944	-0.252	-1.748

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.1999	2.5143	2.5143	3.3451	4.0961	4.0656	2.9635	2.9635	2.9633	2.9633
C2	1.1999		1.5303	1.5303	2.1463	2.9239	2.9211	2.2107	2.2107	2.2107	2.2107
C3	2.5143	1.5303		2.2101	1.5525	2.2136	2.2560	1.0957	2.9877	1.0957	2.9876
C4	2.5143	1.5303	2.2101		1.5525	2.2136	2.2560	2.9877	1.0957	2.9876	1.0957
C5	3.3451	2.1463	1.5525	1.5525		1.0925	1.0926	2.2155	2.2155	2.3042	2.3042
H6	4.0961	2.9239	2.2136	2.2136	1.0925		1.7731	2.9924	2.9924	2.5180	2.5180
H7	4.0656	2.9211	2.2560	2.2560	1.0926	1.7731		2.4491	2.4491	3.1085	3.1085
H8	2.9635	2.2107	1.0957	2.9877	2.2155	2.9924	2.4491		3.4956	1.7734	3.9196
H9	2.9635	2.2107	2.9877	1.0957	2.2155	2.9924	2.4491	3.4956		3.9196	1.7734
H10	2.9633	2.2107	1.0957	2.9876	2.3042	2.5180	3.1085	1.7734	3.9196		3.4954
H11	2.9633	2.2107	2.9876	1.0957	2.3042	2.5180	3.1085	3.9196	1.7734	3.4954

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.772	O1	C2	C4	133.772
C2	C3	C5	88.243	C2	C3	H8	113.641
C2	C3	H10	113.645	C2	C4	C5	88.243
C2	C4	H9	113.641	C2	C4	H11	113.645
C3	C2	C4	92.456	C3	C5	C4	90.758
C3	C5	H6	112.462	C3	C5	H7	115.972
C4	C5	H6	112.462	C4	C5	H7	115.972
C5	C3	H8	112.417	C5	C3	H10	119.946
C5	C4	H9	112.417	C5	C4	H11	119.946
H6	C5	H7	108.479	H8	C3	H10	108.043
H9	C4	H11	108.043

Number	Element	Mulliken
1	O	-0.423
2	C	0.424
3	C	-0.400
4	C	-0.400
5	C	-0.379
6	H	0.191
7	H	0.205
8	H	0.199
9	H	0.199
10	H	0.192
11	H	0.192

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: PBE1PBE/6-31G*

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
	0.047	-3.028	0.000	3.028
CHELPG
AIM
ESP

<r²>	100.082
(<r²>)^1/2	10.004

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)