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	hartrees
Energy at 0K	-152.303498
Energy at 298.15K
HF Energy	-151.642274
Nuclear repulsion energy	61.421749

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3410	3410
2	A₁	1766	1766
3	A₁	1075	1075
4	A₁	881	881
5	A₂	602	602
6	B₁	505	505
7	B₂	3343	3343
8	B₂	965	965
9	B₂	165	165

Atom	y (Å)	z (Å)
O1	0.000	0.890
C2	0.636	-0.462
C3	-0.636	-0.462
H4	1.655	-0.788
H5	-1.655	-0.788

	O1	C2	C3	H4	H5
O1		1.4937	1.4937	2.3563	2.3563
C2	1.4937		1.2720	1.0696	2.3137
C3	1.4937	1.2720		2.3137	1.0696
H4	2.3563	1.0696	2.3137		3.3093
H5	2.3563	2.3137	1.0696	3.3093

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.800	O1	C2	H4	132.944
O1	C3	C2	64.800	O1	C3	H5	132.944
C2	O1	C3	50.400	C2	C3	H5	162.256
C3	C2	H4	162.256

All results from a given calculation for C₂H₂O (Oxirene)

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

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)