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	hartrees
Energy at 0K	-152.420380
Energy at 298.15K
HF Energy	-152.420380
Nuclear repulsion energy	61.451305

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3423	3286	2.94
2	A₁	1843	1769	2.55
3	A₁	1087	1044	14.79
4	A₁	899	863	59.92
5	A₂	628	603	0.00
6	B₁	545	524	101.52
7	B₂	3350	3216	53.92
8	B₂	958	920	6.40
9	B₂	60i	57i	4.60

Atom	y (Å)	z (Å)
O1	0.000	0.889
C2	0.635	-0.461
C3	-0.635	-0.461
H4	1.657	-0.790
H5	-1.657	-0.790

	O1	C2	C3	H4	H5
O1		1.4925	1.4925	2.3590	2.3590
C2	1.4925		1.2694	1.0736	2.3150
C3	1.4925	1.2694		2.3150	1.0736
H4	2.3590	1.0736	2.3150		3.3137
H5	2.3590	2.3150	1.0736	3.3137

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.832	O1	C2	H4	132.980
O1	C3	C2	64.832	O1	C3	H5	132.980
C2	O1	C3	50.336	C2	C3	H5	162.188
C3	C2	H4	162.188

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: B3PW91/6-31+G**

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	-0.364
2	C	-0.024
3	C	-0.024
4	H	0.206
5	H	0.206

	x	y	z	Total
	0.000	0.000	-2.599	2.599
CHELPG
AIM
ESP

<r²>	30.773
(<r²>)^1/2	5.547

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: B3PW91/6-31+G**

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)