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	hartrees
Energy at 0K	-152.417603
Energy at 298.15K
HF Energy	-152.417603
Nuclear repulsion energy	59.543290

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	3448	3317	3.56	92.76	0.18	0.30
2	A₁	1810	1741	0.43	46.99	0.22	0.36
3	A₁	991	954	1.02	3.07	0.43	0.60
4	A₁	835	803	32.89	11.20	0.48	0.65
5	A₂	669	643	0.00	2.25	0.75	0.86
6	B₁	609	586	109.85	0.77	0.75	0.86
7	B₂	3372	3244	43.69	20.58	0.75	0.86
8	B₂	935	899	9.00	3.16	0.75	0.86
9	B₂	124i	120i	1.81	13.57	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.947
C2	0.638	-0.492
C3	-0.638	-0.492
H4	1.650	-0.838
H5	-1.650	-0.838

	O1	C2	C3	H4	H5
O1		1.5734	1.5734	2.4308	2.4308
C2	1.5734		1.2756	1.0702	2.3142
C3	1.5734	1.2756		2.3142	1.0702
H4	2.4308	1.0702	2.3142		3.3007
H5	2.4308	2.3142	1.0702	3.3007

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	66.087	O1	C2	H4	132.800
O1	C3	C2	66.087	O1	C3	H5	132.800
C2	O1	C3	47.827	C2	C3	H5	161.114
C3	C2	H4	161.114

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: B3LYP/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	-0.475
2	C	0.031
3	C	0.031
4	H	0.206
5	H	0.206

	x	y	z	Total
	0.000	0.000	-2.979	2.979
CHELPG
AIM
ESP

<r²>	31.930
(<r²>)^1/2	5.651

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)