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	hartrees
Energy at 0K	-152.273651
Energy at 298.15K
HF Energy	-151.643736
Nuclear repulsion energy	61.846346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3440	3440	3.07
2	A₁	1820	1820	3.26
3	A₁	1108	1108	14.27
4	A₁	912	912	56.88
5	A₂	657	657	0.00
6	B₁	546	546	81.23
7	B₂	3369	3369	50.96
8	B₂	994	994	6.02
9	B₂	318	318	1.19

Atom	y (Å)	z (Å)
O1	0.000	0.882
C2	0.632	-0.458
C3	-0.632	-0.458
H4	1.649	-0.783
H5	-1.649	-0.783

	O1	C2	C3	H4	H5
O1		1.4814	1.4814	2.3431	2.3431
C2	1.4814		1.2638	1.0675	2.3036
C3	1.4814	1.2638		2.3036	1.0675
H4	2.3431	1.0675	2.3036		3.2973
H5	2.3431	2.3036	1.0675	3.2973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.749	O1	C2	H4	132.983
O1	C3	C2	64.749	O1	C3	H5	132.983
C2	O1	C3	50.502	C2	C3	H5	162.268
C3	C2	H4	162.268

All results from a given calculation for C₂H₂O (Oxirene)

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

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)