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	hartrees
Energy at 0K	-152.448625
Energy at 298.15K
HF Energy	-152.448625
Nuclear repulsion energy	61.696274

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	3411	3411	1.13	75.22	0.22	0.36
2	A₁	1857	1857	0.97	63.02	0.19	0.32
3	A₁	1094	1094	9.78	7.19	0.55	0.71
4	A₁	895	895	59.13	6.81	0.63	0.77
5	A₂	628	628	0.00	5.17	0.75	0.86
6	B₁	537	537	98.27	0.45	0.75	0.86
7	B₂	3334	3334	36.12	15.84	0.75	0.86
8	B₂	954	954	5.35	2.22	0.75	0.86
9	B₂	57i	57i	5.91	14.54	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.888
C2	0.630	-0.460
C3	-0.630	-0.460
H4	1.650	-0.789
H5	-1.650	-0.789

	O1	C2	C3	H4	H5
O1		1.4883	1.4883	2.3529	2.3529
C2	1.4883		1.2597	1.0719	2.3035
C3	1.4883	1.2597		2.3035	1.0719
H4	2.3529	1.0719	2.3035		3.3000
H5	2.3529	2.3035	1.0719	3.3000

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.962	O1	C2	H4	132.907
O1	C3	C2	64.962	O1	C3	H5	132.907
C2	O1	C3	50.076	C2	C3	H5	162.131
C3	C2	H4	162.131

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: wB97X-D/6-311G*

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	-0.365
2	C	-0.065
3	C	-0.065
4	H	0.248
5	H	0.248

	x	y	z	Total
	0.000	0.000	-2.558	2.558
CHELPG
AIM
ESP

<r²>	30.364
(<r²>)^1/2	5.510

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: wB97X-D/6-311G*

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)