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	hartrees
Energy at 0K	-152.482657
Energy at 298.15K
HF Energy	-152.482657
Nuclear repulsion energy	61.191510

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	3285	3.04	86.75	0.22	0.36
2	A₁	1834	1765	2.81	87.76	0.11	0.20
3	A₁	1063	1023	10.98	8.43	0.72	0.84
4	A₁	885	852	62.82	9.01	0.75	0.85
5	A₂	624	601	0.00	8.11	0.75	0.86
6	B₁	547	527	98.39	0.02	0.75	0.86
7	B₂	3340	3215	54.10	17.49	0.75	0.86
8	B₂	955	919	6.80	2.18	0.75	0.86
9	B₂	163i	157i	3.82	20.62	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.897
C2	0.635	-0.466
C3	-0.635	-0.466
H4	1.657	-0.794
H5	-1.657	-0.794

	O1	C2	C3	H4	H5
O1		1.5035	1.5035	2.3671	2.3671
C2	1.5035		1.2694	1.0732	2.3147
C3	1.5035	1.2694		2.3147	1.0732
H4	2.3671	1.0732	2.3147		3.3132
H5	2.3671	2.3147	1.0732	3.3132

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	65.029	O1	C2	H4	132.760
O1	C3	C2	65.029	O1	C3	H5	132.760
C2	O1	C3	49.941	C2	C3	H5	162.210
C3	C2	H4	162.210

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: B3LYPultrafine/6-31+G**

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	-0.379
2	C	0.007
3	C	0.007
4	H	0.183
5	H	0.183

	x	y	z	Total
	0.000	0.000	-2.655	2.655
CHELPG
AIM
ESP

<r²>	31.066
(<r²>)^1/2	5.574

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)