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	hartrees
Energy at 0K	-152.237992
Energy at 298.15K
HF Energy	-151.640948
Nuclear repulsion energy	61.074451

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3395	3205
2	A₁	1746	1648
3	A₁	1061	1001
4	A₁	867	819
5	A₂	597	563
6	B₁	505	477
7	B₂	3327	3140
8	B₂	952	898
9	B₂	174i	165i

Atom	y (Å)	z (Å)
O1	0.000	0.898
C2	0.638	-0.466
C3	-0.638	-0.466
H4	1.659	-0.792
H5	-1.659	-0.792

	O1	C2	C3	H4	H5
O1		1.5056	1.5056	2.3679	2.3679
C2	1.5056		1.2755	1.0717	2.3194
C3	1.5056	1.2755		2.3194	1.0717
H4	2.3679	1.0717	2.3194		3.3173
H5	2.3679	2.3194	1.0717	3.3173

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.940	O1	C2	H4	132.771
O1	C3	C2	64.940	O1	C3	H5	132.771
C2	O1	C3	50.120	C2	C3	H5	162.289
C3	C2	H4	162.289

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: MP4/6-311+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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All results from a given calculation for C2H2O (Oxirene)

using model chemistry: MP4/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)