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	hartrees
Energy at 0K	-230.971775
Energy at 298.15K
Nuclear repulsion energy	169.868787

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	-2.152	0.000
H8	-0.820	-0.436	1.748
H9	-0.820	-0.436	-1.748
H10	0.943	-0.252	1.748
H11	0.943	-0.252	-1.748

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.1998	2.5143	2.5143	3.3452	4.0962	4.0657	2.9634	2.9634	2.9632	2.9632
C2	1.1998		1.5302	1.5302	2.1464	2.9240	2.9211	2.2106	2.2106	2.2107	2.2107
C3	2.5143	1.5302		2.2099	1.5526	2.2136	2.2560	1.0956	2.9876	1.0956	2.9874
C4	2.5143	1.5302	2.2099		1.5526	2.2136	2.2560	2.9876	1.0956	2.9874	1.0956
C5	3.3452	2.1464	1.5526	1.5526		1.0924	1.0925	2.2155	2.2155	2.3041	2.3041
H6	4.0962	2.9240	2.2136	2.2136	1.0924		1.7728	2.9923	2.9923	2.5181	2.5181
H7	4.0657	2.9211	2.2560	2.2560	1.0925	1.7728		2.4492	2.4492	3.1083	3.1083
H8	2.9634	2.2106	1.0956	2.9876	2.2155	2.9923	2.4492		3.4957	1.7730	3.9194
H9	2.9634	2.2106	2.9876	1.0956	2.2155	2.9923	2.4492	3.4957		3.9194	1.7730
H10	2.9632	2.2107	1.0956	2.9874	2.3041	2.5181	3.1083	1.7730	3.9194		3.4953
H11	2.9632	2.2107	2.9874	1.0956	2.3041	2.5181	3.1083	3.9194	1.7730	3.4953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.774	O1	C2	C4	133.774
C2	C3	C5	88.250	C2	C3	H8	113.647
C2	C3	H10	113.650	C2	C4	C5	88.250
C2	C4	H9	113.647	C2	C4	H11	113.650
C3	C2	C4	92.452	C3	C5	C4	90.746
C3	C5	H6	112.468	C3	C5	H7	115.977
C4	C5	H6	112.468	C4	C5	H7	115.977
C5	C3	H8	112.421	C5	C3	H10	119.949
C5	C4	H9	112.421	C5	C4	H11	119.949
H6	C5	H7	108.468	H8	C3	H10	108.024
H9	C4	H11	108.024

Number	Element	Mulliken
1	O	-0.424
2	C	0.423
3	C	-0.394
4	C	-0.394
5	C	-0.373
6	H	0.188
7	H	0.202
8	H	0.196
9	H	0.196
10	H	0.189
11	H	0.189

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: HSEh1PBE/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
	0.048	-3.027	0.000	3.027
CHELPG
AIM
ESP

<r²>	100.088
(<r²>)^1/2	10.004

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)