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	hartrees
Energy at 0K	-229.967814
Energy at 298.15K
HF Energy	-229.967814
Nuclear repulsion energy	170.080539

Atom	x (Å)	y (Å)	z (Å)
O1	-0.168	1.866	0.000
C2	-0.044	0.668	0.000
C3	0.065	-0.380	1.099
C4	0.065	-0.380	-1.099
C5	0.065	-1.465	0.000
H6	0.988	-2.065	0.000
H7	-0.793	-2.154	0.000
H8	-0.825	-0.433	1.750
H9	-0.825	-0.433	-1.750
H10	0.947	-0.248	1.751
H11	0.947	-0.248	-1.751

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.2043	2.5110	2.5110	3.3382	4.0971	4.0675	2.9625	2.9625	2.9625	2.9625
C2	1.2043		1.5222	1.5222	2.1350	2.9210	2.9192	2.2101	2.2101	2.2103	2.2103
C3	2.5110	1.5222		2.1972	1.5435	2.2128	2.2558	1.1046	2.9853	1.1046	2.9854
C4	2.5110	1.5222	2.1972		1.5435	2.2128	2.2558	2.9853	1.1046	2.9854	1.1046
C5	3.3382	2.1350	1.5435	1.5435		1.1008	1.1009	2.2184	2.2184	2.3068	2.3068
H6	4.0971	2.9210	2.2128	2.2128	1.1008		1.7834	3.0026	3.0026	2.5233	2.5233
H7	4.0675	2.9192	2.2558	2.2558	1.1009	1.7834		2.4550	2.4550	3.1183	3.1183
H8	2.9625	2.2101	1.1046	2.9853	2.2184	3.0026	2.4550		3.5007	1.7816	3.9282
H9	2.9625	2.2101	2.9853	1.1046	2.2184	3.0026	2.4550	3.5007		3.9282	1.7816
H10	2.9625	2.2103	1.1046	2.9854	2.3068	2.5233	3.1183	1.7816	3.9282		3.5012
H11	2.9625	2.2103	2.9854	1.1046	2.3068	2.5233	3.1183	3.9282	1.7816	3.5012

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.804	O1	C2	C4	133.804
C2	C3	C5	88.278	C2	C3	H8	113.620
C2	C3	H10	113.634	C2	C4	C5	88.278
C2	C4	H9	113.620	C2	C4	H11	113.634
C3	C2	C4	92.391	C3	C5	C4	90.754
C3	C5	H6	112.531	C3	C5	H7	116.085
C4	C5	H6	112.531	C4	C5	H7	116.085
C5	C3	H8	112.752	C5	C3	H10	120.271
C5	C4	H9	112.752	C5	C4	H11	120.271
H6	C5	H7	108.188	H8	C3	H10	107.505
H9	C4	H11	107.505

Number	Element	Mulliken
1	O	-0.369
2	C	0.370
3	C	-0.394
4	C	-0.394
5	C	-0.369
6	H	0.188
7	H	0.203
8	H	0.194
9	H	0.194
10	H	0.188
11	H	0.188

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: SVWN/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
	-0.011	-2.982	0.000	2.982
CHELPG
AIM
ESP

<r²>	99.752
(<r²>)^1/2	9.988

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: SVWN/6-31G*

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)