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	hartrees
Energy at 0K	-152.369006
Energy at 298.15K
HF Energy	-152.209896
Nuclear repulsion energy	61.220268

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	3425	3425	2.16	88.25	0.21	0.35
2	A₁	1802	1802	1.34	51.79	0.18	0.31
3	A₁	1067	1067	2.64	5.12	0.46	0.63
4	A₁	884	884	52.77	8.53	0.57	0.73
5	A₂	613	613	0.00	3.03	0.75	0.86
6	B₁	535	535	88.82	0.55	0.75	0.86
7	B₂	3353	3353	48.44	17.36	0.75	0.86
8	B₂	957	957	6.23	2.61	0.75	0.86
9	B₂	252i	252i	5.41	14.15	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.898
C2	0.634	-0.466
C3	-0.634	-0.466
H4	1.651	-0.795
H5	-1.651	-0.795

	O1	C2	C3	H4	H5
O1		1.5049	1.5049	2.3652	2.3652
C2	1.5049		1.2673	1.0693	2.3083
C3	1.5049	1.2673		2.3083	1.0693
H4	2.3652	1.0693	2.3083		3.3023
H5	2.3652	2.3083	1.0693	3.3023

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	65.099	O1	C2	H4	132.795
O1	C3	C2	65.099	O1	C3	H5	132.795
C2	O1	C3	49.803	C2	C3	H5	162.107
C3	C2	H4	162.107

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: B2PLYP/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	-0.366
2	C	0.054
3	C	0.054
4	H	0.129
5	H	0.129

	x	y	z	Total
	0.000	0.000	-2.510	2.510
CHELPG
AIM
ESP

<r²>	30.773
(<r²>)^1/2	5.547

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: B2PLYP/6-311G**

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)