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	hartrees
Energy at 0K	-28.256618
Energy at 298.15K
HF Energy	-28.256618
Nuclear repulsion energy	31.200743

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	3438	3438	1.44	81.88	0.25	0.40
2	A₁	1800	1800	3.95	68.50	0.19	0.32
3	A₁	998	998	0.20	9.49	0.40	0.57
4	A₁	851	851	54.61	12.50	0.51	0.67
5	A₂	719	719	0.00	19.12	0.75	0.86
6	B₁	632	632	161.85	0.01	0.75	0.86
7	B₂	3352	3352	36.66	21.66	0.75	0.86
8	B₂	939	939	12.40	0.68	0.75	0.86
9	B₂	248	248	3.32	20.08	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.938
C2	0.652	-0.487
C3	-0.652	-0.487
H4	1.674	-0.827
H5	-1.674	-0.827

	O1	C2	C3	H4	H5
O1		1.5671	1.5671	2.4323	2.4323
C2	1.5671		1.3045	1.0768	2.3509
C3	1.5671	1.3045		2.3509	1.0768
H4	2.4323	1.0768	2.3509		3.3481
H5	2.4323	2.3509	1.0768	3.3481

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	65.405	O1	C2	H4	132.984
O1	C3	C2	65.405	O1	C3	H5	132.984
C2	O1	C3	49.191	C2	C3	H5	161.611
C3	C2	H4	161.611

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: wB97X-D/CEP-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	-0.363
2	C	-0.145
3	C	-0.145
4	H	0.327
5	H	0.327

	x	y	z	Total
	0.000	0.000	-3.025	3.025
CHELPG
AIM
ESP

<r²>	27.748
(<r²>)^1/2	5.268

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: wB97X-D/CEP-31G

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)