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	hartrees
Energy at 0K	-27.578052
Energy at 298.15K
HF Energy	-27.578052
Nuclear repulsion energy	31.662296

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	3640	3281	3.01	76.19	0.28	0.44
2	A₁	1931	1740	1.28	95.45	0.18	0.30
3	A₁	1049	946	6.66	3.21	0.45	0.62
4	A₁	878	791	53.28	24.40	0.54	0.70
5	A₂	827	745	0.00	25.25	0.75	0.86
6	B₁	752	678	156.92	0.04	0.75	0.86
7	B₂	3548	3198	70.87	16.14	0.75	0.86
8	B₂	1042	939	8.82	0.98	0.75	0.86
9	B₂	450	405	2.54	19.88	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.924
C2	0.641	-0.483
C3	-0.641	-0.483
H4	1.656	-0.799
H5	-1.656	-0.799

	O1	C2	C3	H4	H5
O1		1.5458	1.5458	2.3892	2.3892
C2	1.5458		1.2824	1.0625	2.3185
C3	1.5458	1.2824		2.3185	1.0625
H4	2.3892	1.0625	2.3185		3.3114
H5	2.3892	2.3185	1.0625	3.3114

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	65.493	O1	C2	H4	131.805
O1	C3	C2	65.493	O1	C3	H5	131.805
C2	O1	C3	49.014	C2	C3	H5	162.702
C3	C2	H4	162.702

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: HF/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	-0.458
2	C	-0.088
3	C	-0.088
4	H	0.317
5	H	0.317

	x	y	z	Total
	0.000	0.000	-3.324	3.324
CHELPG
AIM
ESP

<r²>	27.485
(<r²>)^1/2	5.243

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: HF/CEP-31G

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)