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	hartrees
Energy at 0K	-152.161212
Energy at 298.15K
HF Energy	-151.598604
Nuclear repulsion energy	61.156615

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3435	3435
2	A₁	1771	1771
3	A₁	1084	1084
4	A₁	880	880
5	A₂	491	491
6	B₁	509	509
7	B₂	3366	3366
8	B₂	938	938
9	B₂	121	121

Atom	y (Å)	z (Å)
O1	0.000	0.896
C2	0.638	-0.465
C3	-0.638	-0.465
H4	1.657	-0.792
H5	-1.657	-0.792

	O1	C2	C3	H4	H5
O1		1.5027	1.5027	2.3651	2.3651
C2	1.5027		1.2751	1.0706	2.3177
C3	1.5027	1.2751		2.3177	1.0706
H4	2.3651	1.0706	2.3177		3.3141
H5	2.3651	2.3177	1.0706	3.3141

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.896	O1	C2	H4	132.874
O1	C3	C2	64.896	O1	C3	H5	132.874
C2	O1	C3	50.208	C2	C3	H5	162.230
C3	C2	H4	162.230

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: CCSD(T)/6-31G(2df,p)

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: CCSD(T)/6-31G(2df,p)

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)