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	hartrees
Energy at 0K	-151.510780
Energy at 298.15K
HF Energy	-151.510780
Nuclear repulsion energy	60.600037

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	3652	3298	4.65	70.94	0.17	0.30
2	A₁	1955	1765	0.06	67.47	0.21	0.34
3	A₁	1046	945	9.33	1.05	0.57	0.73
4	A₁	855	772	31.82	18.45	0.51	0.68
5	A₂	892	805	0.00	7.39	0.75	0.86
6	B₁	769	694	144.31	0.38	0.75	0.86
7	B₂	3568	3221	74.06	15.79	0.75	0.86
8	B₂	1068	964	7.71	2.12	0.75	0.86
9	B₂	443	400	2.13	15.63	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.928
C2	0.626	-0.485
C3	-0.626	-0.485
H4	1.632	-0.805
H5	-1.632	-0.805

	O1	C2	C3	H4	H5
O1		1.5455	1.5455	2.3811	2.3811
C2	1.5455		1.2522	1.0559	2.2808
C3	1.5455	1.2522		2.2808	1.0559
H4	2.3811	1.0559	2.2808		3.2641
H5	2.3811	2.2808	1.0559	3.2641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	66.101	O1	C2	H4	131.586
O1	C3	C2	66.101	O1	C3	H5	131.586
C2	O1	C3	47.797	C2	C3	H5	162.313
C3	C2	H4	162.313

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: HF/6-31G

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	-0.583
2	C	-0.001
3	C	-0.001
4	H	0.293
5	H	0.293

	x	y	z	Total
	0.000	0.000	-3.397	3.397
CHELPG
AIM
ESP

<r²>	31.344
(<r²>)^1/2	5.599

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: HF/6-31G

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)