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	hartrees
Energy at 0K	-231.111355
Energy at 298.15K
HF Energy	-231.111355
Nuclear repulsion energy	169.909493

Atom	x (Å)	y (Å)	z (Å)
O1	-0.168	1.865	0.000
C2	-0.044	0.674	0.000
C3	0.065	-0.379	1.109
C4	0.065	-0.379	-1.109
C5	0.065	-1.470	0.000
H6	0.982	-2.061	0.000
H7	-0.789	-2.148	0.000
H8	-0.822	-0.436	1.746
H9	-0.822	-0.436	-1.746
H10	0.944	-0.253	1.747
H11	0.944	-0.253	-1.747

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.1974	2.5136	2.5136	3.3429	4.0905	4.0609	2.9618	2.9618	2.9618	2.9618
C2	1.1974		1.5329	1.5329	2.1465	2.9208	2.9187	2.2106	2.2106	2.2108	2.2108
C3	2.5136	1.5329		2.2180	1.5557	2.2135	2.2562	1.0939	2.9905	1.0939	2.9911
C4	2.5136	1.5329	2.2180		1.5557	2.2135	2.2562	2.9905	1.0939	2.9911	1.0939
C5	3.3429	2.1465	1.5557	1.5557		1.0909	1.0909	2.2149	2.2149	2.3039	2.3039
H6	4.0905	2.9208	2.2135	2.2135	1.0909		1.7735	2.9907	2.9907	2.5147	2.5147
H7	4.0609	2.9187	2.2562	2.2562	1.0909	1.7735		2.4459	2.4459	3.1068	3.1068
H8	2.9618	2.2106	1.0939	2.9905	2.2149	2.9907	2.4459		3.4927	1.7761	3.9190
H9	2.9618	2.2106	2.9905	1.0939	2.2149	2.9907	2.4459	3.4927		3.9190	1.7761
H10	2.9618	2.2108	1.0939	2.9911	2.3039	2.5147	3.1068	1.7761	3.9190		3.4942
H11	2.9618	2.2108	2.9911	1.0939	2.3039	2.5147	3.1068	3.9190	1.7761	3.4942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.660	O1	C2	C4	133.660
C2	C3	C5	88.046	C2	C3	H8	113.557
C2	C3	H10	113.578	C2	C4	C5	88.046
C2	C4	H9	113.557	C2	C4	H11	113.578
C3	C2	C4	92.680	C3	C5	C4	90.931
C3	C5	H6	112.327	C3	C5	H7	115.852
C4	C5	H6	112.327	C4	C5	H7	115.852
C5	C3	H8	112.249	C5	C3	H10	119.789
C5	C4	H9	112.249	C5	C4	H11	119.789
H6	C5	H7	108.759	H8	C3	H10	108.555
H9	C4	H11	108.555

Number	Element	Mulliken
1	O	-0.430
2	C	0.418
3	C	-0.374
4	C	-0.374
5	C	-0.358
6	H	0.182
7	H	0.193
8	H	0.191
9	H	0.191
10	H	0.180
11	H	0.180

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: M06-2X/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
	0.052	-3.025	0.000	3.025
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: M06-2X/6-31G*

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)