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	hartrees
Energy at 0K	-230.988816
Energy at 298.15K
HF Energy	-230.988816
Nuclear repulsion energy	169.892858

Atom	x (Å)	y (Å)	z (Å)
O1	-0.168	1.866	0.000
C2	-0.044	0.670	0.000
C3	0.065	-0.379	1.105
C4	0.065	-0.379	-1.105
C5	0.065	-1.471	0.000
H6	0.982	-2.065	0.000
H7	-0.789	-2.151	0.000
H8	-0.821	-0.431	1.746
H9	-0.821	-0.431	-1.746
H10	0.943	-0.247	1.746
H11	0.943	-0.247	-1.746

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.2021	2.5122	2.5122	3.3451	4.0952	4.0645	2.9580	2.9580	2.9577	2.9577
C2	1.2021		1.5269	1.5269	2.1440	2.9208	2.9178	2.2055	2.2055	2.2055	2.2055
C3	2.5122	1.5269		2.2094	1.5539	2.2145	2.2567	1.0952	2.9858	1.0952	2.9854
C4	2.5122	1.5269	2.2094		1.5539	2.2145	2.2567	2.9858	1.0952	2.9854	1.0952
C5	3.3451	2.1440	1.5539	1.5539		1.0919	1.0920	2.2173	2.2173	2.3058	2.3058
H6	4.0952	2.9208	2.2145	2.2145	1.0919		1.7733	2.9947	2.9947	2.5202	2.5202
H7	4.0645	2.9178	2.2567	2.2567	1.0920	1.7733		2.4512	2.4512	3.1103	3.1103
H8	2.9580	2.2055	1.0952	2.9858	2.2173	2.9947	2.4512		3.4922	1.7740	3.9165
H9	2.9580	2.2055	2.9858	1.0952	2.2173	2.9947	2.4512	3.4922		3.9165	1.7740
H10	2.9577	2.2055	1.0952	2.9854	2.3058	2.5202	3.1103	1.7740	3.9165		3.4912
H11	2.9577	2.2055	2.9854	1.0952	2.3058	2.5202	3.1103	3.9165	1.7740	3.4912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.658	O1	C2	C4	133.658
C2	C3	C5	88.198	C2	C3	H8	113.497
C2	C3	H10	113.492	C2	C4	C5	88.198
C2	C4	H9	113.497	C2	C4	H11	113.492
C3	C2	C4	92.684	C3	C5	C4	90.620
C3	C5	H6	112.473	C3	C5	H7	115.961
C4	C5	H6	112.473	C4	C5	H7	115.961
C5	C3	H8	112.498	C5	C3	H10	120.016
C5	C4	H9	112.498	C5	C4	H11	120.016
H6	C5	H7	108.580	H8	C3	H10	108.173
H9	C4	H11	108.173

Number	Element	Mulliken
1	O	-0.419
2	C	0.280
3	C	-0.347
4	C	-0.347
5	C	-0.284
6	H	0.177
7	H	0.195
8	H	0.189
9	H	0.189
10	H	0.185
11	H	0.185

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: HSEh1PBE/6-31+G**

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
	0.041	-3.404	0.000	3.404
CHELPG
AIM
ESP

<r²>	100.524
(<r²>)^1/2	10.026

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)