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	hartrees
Energy at 0K	-152.326944
Energy at 298.15K
HF Energy	-152.326944
Nuclear repulsion energy	61.701922

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	3416	3274	1.06	79.91	0.22	0.36
2	A₁	1852	1775	0.91	61.07	0.19	0.32
3	A₁	1100	1054	11.60	7.43	0.54	0.70
4	A₁	897	860	56.64	5.99	0.63	0.77
5	A₂	585	561	0.00	4.20	0.75	0.86
6	B₁	524	503	95.94	0.51	0.75	0.86
7	B₂	3339	3200	37.17	16.53	0.75	0.86
8	B₂	940	901	5.37	2.42	0.75	0.86
9	B₂	98i	94i	5.71	13.81	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.886
C2	0.631	-0.460
C3	-0.631	-0.460
H4	1.653	-0.787
H5	-1.653	-0.787

	O1	C2	C3	H4	H5
O1		1.4864	1.4864	2.3518	2.3518
C2	1.4864		1.2621	1.0728	2.3072
C3	1.4864	1.2621		2.3072	1.0728
H4	2.3518	1.0728	2.3072		3.3055
H5	2.3518	2.3072	1.0728	3.3055

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.877	O1	C2	H4	132.886
O1	C3	C2	64.877	O1	C3	H5	132.886
C2	O1	C3	50.245	C2	C3	H5	162.237
C3	C2	H4	162.237

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: PBE1PBE/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	-0.357
2	C	-0.066
3	C	-0.066
4	H	0.245
5	H	0.245

	x	y	z	Total
	0.000	0.000	-2.477	2.477
CHELPG
AIM
ESP

<r²>	30.380
(<r²>)^1/2	5.512

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: PBE1PBE/6-311G*

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)