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	hartrees
Energy at 0K	-152.413621
Energy at 298.15K
HF Energy	-152.413621
Nuclear repulsion energy	60.973039

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	3333	3333	0.25	93.02	0.22	0.37
2	A₁	1787	1787	1.03	58.80	0.20	0.33
3	A₁	1040	1040	5.35	5.90	0.50	0.67
4	A₁	846	846	54.11	7.40	0.59	0.74
5	A₂	478	478	0.00	3.16	0.75	0.86
6	B₁	472	472	89.68	0.62	0.75	0.86
7	B₂	3259	3259	20.92	19.77	0.75	0.86
8	B₂	892	892	6.51	3.06	0.75	0.86
9	B₂	380i	380i	5.42	15.09	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.902
C2	0.636	-0.468
C3	-0.636	-0.468
H4	1.660	-0.799
H5	-1.660	-0.799

	O1	C2	C3	H4	H5
O1		1.5106	1.5106	2.3769	2.3769
C2	1.5106		1.2713	1.0765	2.3194
C3	1.5106	1.2713		2.3194	1.0765
H4	2.3769	1.0765	2.3194		3.3201
H5	2.3769	2.3194	1.0765	3.3201

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	65.116	O1	C2	H4	132.784
O1	C3	C2	65.116	O1	C3	H5	132.784
C2	O1	C3	49.768	C2	C3	H5	162.101
C3	C2	H4	162.101

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: B97D3/6-311G*

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	-0.354
2	C	-0.042
3	C	-0.042
4	H	0.219
5	H	0.219

	x	y	z	Total
	0.000	0.000	-2.480	2.480
CHELPG
AIM
ESP

<r²>	30.859
(<r²>)^1/2	5.555

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: B97D3/6-311G*

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)