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	hartrees
Energy at 0K	-152.334938
Energy at 298.15K
HF Energy	-152.181748
Nuclear repulsion energy	61.053702

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	3444	3281	3.08	92.05	0.21	0.35
2	A₁	1813	1727	3.25	74.67	0.10	0.19
3	A₁	1065	1014	7.27	7.04	0.65	0.79
4	A₁	879	837	61.62	9.31	0.71	0.83
5	A₂	587	559	0.00	6.64	0.75	0.86
6	B₁	528	503	99.54	0.02	0.75	0.86
7	B₂	3375	3215	55.15	17.94	0.75	0.86
8	B₂	957	911	7.17	2.02	0.75	0.86
9	B₂	207i	197i	3.23	20.04	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.900
C2	0.636	-0.467
C3	-0.636	-0.467
H4	1.655	-0.796
H5	-1.655	-0.796

	O1	C2	C3	H4	H5
O1		1.5084	1.5084	2.3701	2.3701
C2	1.5084		1.2727	1.0707	2.3152
C3	1.5084	1.2727		2.3152	1.0707
H4	2.3701	1.0707	2.3152		3.3109
H5	2.3701	2.3152	1.0707	3.3109

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	65.046	O1	C2	H4	132.823
O1	C3	C2	65.046	O1	C3	H5	132.823
C2	O1	C3	49.908	C2	C3	H5	162.131
C3	C2	H4	162.131

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: B2PLYP/6-31+G**

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	-0.396
2	C	0.001
3	C	0.001
4	H	0.197
5	H	0.197

	x	y	z	Total
	0.000	0.000	-2.694	2.694
CHELPG
AIM
ESP

<r²>	31.186
(<r²>)^1/2	5.584

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: B2PLYP/6-31+G**

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)