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	hartrees
Energy at 0K	-152.302647
Energy at 298.15K
HF Energy	-151.642396
Nuclear repulsion energy	61.457472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3411	3411
2	A₁	1769	1769
3	A₁	1079	1079
4	A₁	883	883
5	A₂	605	605
6	B₁	506	506
7	B₂	3344	3344
8	B₂	967	967
9	B₂	202	202

Atom	y (Å)	z (Å)
O1	0.000	0.889
C2	0.636	-0.461
C3	-0.636	-0.461
H4	1.654	-0.788
H5	-1.654	-0.788

	O1	C2	C3	H4	H5
O1		1.4925	1.4925	2.3553	2.3553
C2	1.4925		1.2716	1.0695	2.3132
C3	1.4925	1.2716		2.3132	1.0695
H4	2.3553	1.0695	2.3132		3.3085
H5	2.3553	2.3132	1.0695	3.3085

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.786	O1	C2	H4	132.982
O1	C3	C2	64.786	O1	C3	H5	132.982
C2	O1	C3	50.428	C2	C3	H5	162.232
C3	C2	H4	162.232

All results from a given calculation for C₂H₂O (Oxirene)

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

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)