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	hartrees
Energy at 0K	-152.469473
Energy at 298.15K
HF Energy	-152.469473
Nuclear repulsion energy	62.069708

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	3422	3422	3.61	80.62	0.19	0.32
2	A₁	1859	1859	2.95	89.08	0.09	0.17
3	A₁	1115	1115	20.81	7.55	0.62	0.77
4	A₁	923	923	58.55	5.37	0.75	0.86
5	A₂	724	724	0.00	4.90	0.75	0.86
6	B₁	588	588	86.90	0.02	0.75	0.86
7	B₂	3347	3347	59.61	14.83	0.75	0.86
8	B₂	990	990	6.25	2.03	0.75	0.86
9	B₂	403	403	2.11	13.77	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.878
C2	0.629	-0.455
C3	-0.629	-0.455
H4	1.648	-0.781
H5	-1.648	-0.781

	O1	C2	C3	H4	H5
O1		1.4744	1.4744	2.3385	2.3385
C2	1.4744		1.2587	1.0696	2.3006
C3	1.4744	1.2587		2.3006	1.0696
H4	2.3385	1.0696	2.3006		3.2962
H5	2.3385	2.3006	1.0696	3.2962

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.731	O1	C2	H4	132.999
O1	C3	C2	64.731	O1	C3	H5	132.999
C2	O1	C3	50.538	C2	C3	H5	162.269
C3	C2	H4	162.269

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: M06-2X/6-311+G(3df,2p)

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	-0.561
2	C	0.018
3	C	0.018
4	H	0.262
5	H	0.262

	x	y	z	Total
	0.000	0.000	-2.342	2.342
CHELPG
AIM
ESP

<r²>	30.396
(<r²>)^1/2	5.513

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: M06-2X/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)