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	hartrees
Energy at 0K	-152.472374
Energy at 298.15K
HF Energy	-152.472374
Nuclear repulsion energy	60.459576

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	3299	3291	0.58	98.35	0.22	0.37
2	A₁	1765	1761	1.14	55.70	0.20	0.33
3	A₁	1008	1006	2.18	5.05	0.48	0.65
4	A₁	825	823	49.66	8.29	0.55	0.71
5	A₂	480	478	0.00	2.28	0.75	0.86
6	B₁	471	470	88.65	0.73	0.75	0.86
7	B₂	3228	3219	23.76	22.09	0.75	0.86
8	B₂	877	875	8.04	3.36	0.75	0.86
9	B₂	405i	404i	4.17	14.18	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.917
C2	0.636	-0.475
C3	-0.636	-0.475
H4	1.661	-0.814
H5	-1.661	-0.814

	O1	C2	C3	H4	H5
O1		1.5309	1.5309	2.3989	2.3989
C2	1.5309		1.2729	1.0789	2.3221
C3	1.5309	1.2729		2.3221	1.0789
H4	2.3989	1.0789	2.3221		3.3215
H5	2.3989	2.3221	1.0789	3.3215

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	65.433	O1	C2	H4	132.870
O1	C3	C2	65.433	O1	C3	H5	132.870
C2	O1	C3	49.134	C2	C3	H5	161.697
C3	C2	H4	161.697

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: BLYP/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	-0.353
2	C	-0.047
3	C	-0.047
4	H	0.223
5	H	0.223

	x	y	z	Total
	0.000	0.000	-2.516	2.516
CHELPG
AIM
ESP

<r²>	31.330
(<r²>)^1/2	5.597

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: BLYP/6-311G*

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)