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	hartrees
Energy at 0K	-151.421986
Energy at 298.15K
HF Energy	-151.314069
Nuclear repulsion energy	59.048135

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	3437	3437	4.19	83.94	0.18	0.30
2	A₁	1764	1764	1.41	34.39	0.24	0.39
3	A₁	1012	1012	4.22	2.39	0.44	0.62
4	A₁	828	828	14.52	9.21	0.48	0.64
5	A₂	637	637	0.00	2.34	0.75	0.86
6	B₁	582	582	111.35	0.95	0.75	0.86
7	B₂	3365	3365	35.85	20.08	0.75	0.86
8	B₂	934	934	10.95	2.95	0.75	0.86
9	B₂	114i	114i	3.61	12.77	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.965
C2	0.638	-0.499
C3	-0.638	-0.499
H4	1.639	-0.868
H5	-1.639	-0.868

	O1	C2	C3	H4	H5
O1		1.5969	1.5969	2.4591	2.4591
C2	1.5969		1.2761	1.0671	2.3070
C3	1.5969	1.2761		2.3070	1.0671
H4	2.4591	1.0671	2.3070		3.2785
H5	2.4591	2.3070	1.0671	3.2785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	66.451	O1	C2	H4	133.789
O1	C3	C2	66.451	O1	C3	H5	133.789
C2	O1	C3	47.099	C2	C3	H5	159.760
C3	C2	H4	159.760

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: B2PLYP/3-21G

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	-0.387
2	C	-0.052
3	C	-0.052
4	H	0.245
5	H	0.245

	x	y	z	Total
	0.000	0.000	-2.704	2.704
CHELPG
AIM
ESP

<r²>	32.340
(<r²>)^1/2	5.687

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: B2PLYP/3-21G

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)