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	hartrees
Energy at 0K	-150.316998
Energy at 298.15K
HF Energy	-150.316998
Nuclear repulsion energy	60.153806

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	3631	3203	16.10	50.18	0.22	0.36
2	A₁	1923	1696	0.09	23.35	0.20	0.34
3	A₁	1274	1123	0.23	2.95	0.31	0.47
4	A₁	962	849	3.14	7.39	0.71	0.83
5	A₂	767	677	0.00	0.22	0.75	0.86
6	B₁	612	539	49.71	0.74	0.75	0.86
7	B₂	3532	3115	147.78	17.00	0.75	0.86
8	B₂	1016	896	10.26	2.84	0.75	0.86
9	B₂	564	497	3.29	9.97	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.921
C2	0.645	-0.465
C3	-0.645	-0.465
H4	1.647	-0.893
H5	-1.647	-0.893

	O1	C2	C3	H4	H5
O1		1.5293	1.5293	2.4505	2.4505
C2	1.5293		1.2899	1.0899	2.3319
C3	1.5293	1.2899		2.3319	1.0899
H4	2.4505	1.0899	2.3319		3.2949
H5	2.4505	2.3319	1.0899	3.2949

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	65.056	O1	C2	H4	138.038
O1	C3	C2	65.056	O1	C3	H5	138.038
C2	O1	C3	49.888	C2	C3	H5	156.906
C3	C2	H4	156.906

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: PBE1PBE/STO-3G

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	-0.150
2	C	-0.050
3	C	-0.050
4	H	0.125
5	H	0.125

	x	y	z	Total
	0.000	0.000	-1.555	1.555
CHELPG
AIM
ESP

<r²>	30.683
(<r²>)^1/2	5.539

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: PBE1PBE/STO-3G

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)