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	hartrees
Energy at 0K	-152.448806
Energy at 298.15K
HF Energy	-152.448806
Nuclear repulsion energy	61.562249

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	3409	3283	2.07	80.79	0.21	0.35
2	A₁	1837	1769	0.93	61.45	0.19	0.32
3	A₁	1084	1044	7.97	6.61	0.52	0.68
4	A₁	900	867	56.25	7.07	0.64	0.78
5	A₂	645	621	0.00	4.03	0.75	0.86
6	B₁	547	526	91.67	0.51	0.75	0.86
7	B₂	3333	3210	48.41	16.28	0.75	0.86
8	B₂	960	924	5.96	2.48	0.75	0.86
9	B₂	170i	164i	6.63	14.74	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.890
C2	0.632	-0.462
C3	-0.632	-0.462
H4	1.651	-0.792
H5	-1.651	-0.792

	O1	C2	C3	H4	H5
O1		1.4922	1.4922	2.3566	2.3566
C2	1.4922		1.2630	1.0713	2.3060
C3	1.4922	1.2630		2.3060	1.0713
H4	2.3566	1.0713	2.3060		3.3015
H5	2.3566	2.3060	1.0713	3.3015

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.963	O1	C2	H4	132.971
O1	C3	C2	64.963	O1	C3	H5	132.971
C2	O1	C3	50.074	C2	C3	H5	162.066
C3	C2	H4	162.066

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: B3PW91/6-311G**

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	-0.363
2	C	0.052
3	C	0.052
4	H	0.130
5	H	0.130

	x	y	z	Total
	0.000	0.000	-2.488	2.488
CHELPG
AIM
ESP

<r²>	30.457
(<r²>)^1/2	5.519

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: B3PW91/6-311G**

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)