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	hartrees
Energy at 0K	-305.352475
Energy at 298.15K
Nuclear repulsion energy	217.858869

Atom	x (Å)	y (Å)	z (Å)
C1	-2.258	-0.156	-0.000
H2	-2.680	-1.150	-0.000
H3	-2.927	0.691	-0.000
O4	0.041	-0.965	-0.000
C5	1.052	-0.005	0.000
O6	2.219	-0.187	0.000
C7	0.053	1.150	0.000
H8	0.089	1.774	-0.891
H9	0.089	1.773	0.891
C10	-0.956	0.032	-0.000

	C1	H2	H3	O4	C5	O6	C7	H8	H9	C10
C1		1.0798	1.0791	2.4378	3.3141	4.4776	2.6547	3.1665	3.1665	1.3155
H2	1.0798		1.8574	2.7277	3.9040	4.9929	3.5720	4.1241	4.1241	2.0902
H3	1.0791	1.8574		3.3989	4.0398	5.2205	3.0152	3.3260	3.3260	2.0777
O4	2.4378	2.7277	3.3989		1.3938	2.3125	2.1145	2.8800	2.8799	1.4106
C5	3.3141	3.9040	4.0398	1.3938		1.1808	1.5273	2.2105	2.2105	2.0091
O6	4.4776	4.9929	5.2205	2.3125	1.1808		2.5452	3.0291	3.0290	3.1831
C7	2.6547	3.5720	3.0152	2.1145	1.5273	2.5452		1.0885	1.0885	1.5058
H8	3.1665	4.1241	3.3260	2.8800	2.2105	3.0291	1.0885		1.7826	2.2177
H9	3.1665	4.1241	3.3260	2.8799	2.2105	3.0290	1.0885	1.7826		2.2177
C10	1.3155	2.0902	2.0777	1.4106	2.0091	3.1831	1.5058	2.2177	2.2177

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C10	O4	126.784	C1	C10	C7	140.334
H2	C1	H3	118.719	H2	C1	C10	121.222
H3	C1	C10	120.059	O4	C5	O6	127.648
O4	C5	C7	92.636	O4	C10	C7	92.882
C5	O4	C10	91.517	C5	C7	H8	114.319
C5	C7	H9	114.318	C5	C7	C10	82.966
O6	C5	C7	139.716	H8	C7	H9	109.944
H8	C7	C10	116.568	H9	C7	C10	116.566

Number	Element	Mulliken
1	C	-0.251
2	H	0.166
3	H	0.164
4	O	-0.625
5	C	0.965
6	O	-0.730
7	C	-0.621
8	H	0.189
9	H	0.189
10	C	0.554

All results from a given calculation for C₄H₄O₂ (2-Oxetanone, 4-methylene-)

using model chemistry: B3LYP/6-311+G(3df,2p)

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
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	x	y	z	Total
	-2.762	2.358	0.000	3.632
CHELPG
AIM
ESP

	x	y	z
x	11.616	0.281	0.000
y	0.281	7.105	0.000
z	0.000	0.000	5.489

<r²>	145.667
(<r²>)^1/2	12.069

All results from a given calculation for C4H4O2 (2-Oxetanone, 4-methylene-)

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₄H₄O₂ (2-Oxetanone, 4-methylene-)