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	hartrees
Energy at 0K	-231.052901
Energy at 298.15K
HF Energy	-231.052901
Nuclear repulsion energy	170.410757

Atom	x (Å)	y (Å)	z (Å)
O1	-0.166	1.858	0.000
C2	-0.044	0.672	0.000
C3	0.064	-0.378	1.102
C4	0.064	-0.378	-1.102
C5	0.064	-1.468	0.000
H6	0.978	-2.058	0.000
H7	-0.786	-2.146	0.000
H8	-0.819	-0.430	1.741
H9	-0.819	-0.430	-1.741
H10	0.939	-0.248	1.742
H11	0.939	-0.248	-1.742

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.1929	2.5036	2.5036	3.3342	4.0807	4.0526	2.9486	2.9486	2.9488	2.9488
C2	1.1929		1.5259	1.5259	2.1424	2.9154	2.9145	2.2014	2.2014	2.2018	2.2018
C3	2.5036	1.5259		2.2049	1.5505	2.2082	2.2512	1.0914	2.9778	1.0914	2.9787
C4	2.5036	1.5259	2.2049		1.5505	2.2082	2.2512	2.9778	1.0914	2.9787	1.0914
C5	3.3342	2.1424	1.5505	1.5505		1.0881	1.0882	2.2109	2.2109	2.2994	2.2994
H6	4.0807	2.9154	2.2082	2.2082	1.0881		1.7667	2.9855	2.9855	2.5125	2.5125
H7	4.0526	2.9145	2.2512	2.2512	1.0882	1.7667		2.4449	2.4449	3.1008	3.1008
H8	2.9486	2.2014	1.0914	2.9778	2.2109	2.9855	2.4449		3.4816	1.7680	3.9058
H9	2.9486	2.2014	2.9778	1.0914	2.2109	2.9855	2.4449	3.4816		3.9058	1.7680
H10	2.9488	2.2018	1.0914	2.9787	2.2994	2.5125	3.1008	1.7680	3.9058		3.4840
H11	2.9488	2.2018	2.9787	1.0914	2.2994	2.5125	3.1008	3.9058	1.7680	3.4840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.739	O1	C2	C4	133.739
C2	C3	C5	88.276	C2	C3	H8	113.470
C2	C3	H10	113.505	C2	C4	C5	88.276
C2	C4	H9	113.470	C2	C4	H11	113.505
C3	C2	C4	92.521	C3	C5	C4	90.633
C3	C5	H6	112.438	C3	C5	H7	116.011
C4	C5	H6	112.438	C4	C5	H7	116.011
C5	C3	H8	112.455	C5	C3	H10	119.993
C5	C4	H9	112.455	C5	C4	H11	119.993
H6	C5	H7	108.543	H8	C3	H10	108.182
H9	C4	H11	108.182

Number	Element	Mulliken
1	O	-0.261
2	C	0.175
3	C	-0.181
4	C	-0.181
5	C	-0.164
6	H	0.097
7	H	0.107
8	H	0.100
9	H	0.100
10	H	0.104
11	H	0.104

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: HSEh1PBE/cc-pVTZ

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
	0.016	-3.110	0.000	3.110
CHELPG
AIM
ESP

<r²>	99.857
(<r²>)^1/2	9.993

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)