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	hartrees
Energy at 0K	-152.439825
Energy at 298.15K
HF Energy	-152.439825
Nuclear repulsion energy	61.251852

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	3340	3296	1.78	92.11	0.19	0.32
2	A₁	1785	1762	3.54	89.48	0.10	0.17
3	A₁	1046	1032	11.15	6.34	0.63	0.77
4	A₁	863	851	61.47	6.72	0.75	0.86
5	A₂	614	606	0.00	5.95	0.75	0.86
6	B₁	518	511	85.95	0.13	0.75	0.86
7	B₂	3269	3226	39.04	17.52	0.75	0.86
8	B₂	937	925	7.59	2.46	0.75	0.86
9	B₂	254i	251i	3.99	19.05	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.896
C2	0.634	-0.464
C3	-0.634	-0.464
H4	1.655	-0.798
H5	-1.655	-0.798

	O1	C2	C3	H4	H5
O1		1.5012	1.5012	2.3685	2.3685
C2	1.5012		1.2685	1.0737	2.3132
C3	1.5012	1.2685		2.3132	1.0737
H4	2.3685	1.0737	2.3132		3.3095
H5	2.3685	2.3132	1.0737	3.3095

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	65.008	O1	C2	H4	133.109
O1	C3	C2	65.008	O1	C3	H5	133.109
C2	O1	C3	49.983	C2	C3	H5	161.883
C3	C2	H4	161.883

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: B97D3/6-311+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	-0.529
2	C	0.060
3	C	0.060
4	H	0.205
5	H	0.205

	x	y	z	Total
	0.000	0.000	-2.329	2.329
CHELPG
AIM
ESP

<r²>	30.949
(<r²>)^1/2	5.563

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)