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	hartrees
Energy at 0K	-28.307507
Energy at 298.15K
HF Energy	-28.307507
Nuclear repulsion energy	32.047173

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	3417	3417	1.15	90.59	0.28	0.43
2	A₁	1851	1851	3.55	76.18	0.21	0.35
3	A₁	1103	1103	12.56	11.89	0.54	0.70
4	A₁	896	896	68.99	7.63	0.70	0.82
5	A₂	634	634	0.00	23.49	0.75	0.86
6	B₁	560	560	137.32	0.04	0.75	0.86
7	B₂	3334	3334	34.19	17.39	0.75	0.86
8	B₂	953	953	6.22	1.09	0.75	0.86
9	B₂	226	226	8.67	20.27	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.889
C2	0.648	-0.462
C3	-0.648	-0.462
H4	1.680	-0.782
H5	-1.680	-0.782

	O1	C2	C3	H4	H5
O1		1.4980	1.4980	2.3698	2.3698
C2	1.4980		1.2953	1.0812	2.3498
C3	1.4980	1.2953		2.3498	1.0812
H4	2.3698	1.0812	2.3498		3.3605
H5	2.3698	2.3498	1.0812	3.3605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.383	O1	C2	H4	132.855
O1	C3	C2	64.383	O1	C3	H5	132.855
C2	O1	C3	51.233	C2	C3	H5	162.762
C3	C2	H4	162.762

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: wB97X-D/CEP-31G*

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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Number	Element	Mulliken
1	O	-0.306
2	C	-0.173
3	C	-0.173
4	H	0.326
5	H	0.326

	x	y	z	Total
	0.000	0.000	-2.540	2.540
CHELPG
AIM
ESP

<r²>	26.659
(<r²>)^1/2	5.163

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: wB97X-D/CEP-31G*

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)