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	hartrees
Energy at 0K	-152.436855
Energy at 298.15K
HF Energy	-152.235201
Nuclear repulsion energy	61.421782

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3412	3412	3.27	96.22	0.17	0.28
2	A₁	1805	1805	4.14	85.75	0.08	0.14
3	A₁	1061	1061	8.44	4.81	0.55	0.71
4	A₁	881	881	63.72	6.35	0.74	0.85
5	A₂	664	664	0.00	4.52	0.75	0.86
6	B₁	550	550	83.44	0.03	0.75	0.86
7	B₂	3340	3340	54.86	18.46	0.75	0.86
8	B₂	971	971	7.68	2.32	0.75	0.86
9	B₂	137i	137i	2.48	16.02	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.896
C2	0.632	-0.464
C3	-0.632	-0.464
H4	1.645	-0.797
H5	-1.645	-0.797

	O1	C2	C3	H4	H5
O1		1.4995	1.4995	2.3605	2.3605
C2	1.4995		1.2631	1.0668	2.3009
C3	1.4995	1.2631		2.3009	1.0668
H4	2.3605	1.0668	2.3009		3.2902
H5	2.3605	2.3009	1.0668	3.2902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	65.090	O1	C2	H4	133.092
O1	C3	C2	65.090	O1	C3	H5	133.092
C2	O1	C3	49.820	C2	C3	H5	161.818
C3	C2	H4	161.818

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVTZ

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: B2PLYP=FULLultrafine/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)