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	hartrees
Energy at 0K	-152.340556
Energy at 298.15K
HF Energy	-152.340556
Nuclear repulsion energy	61.696659

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	3415	3278	1.00	80.31	0.22	0.36
2	A₁	1851	1776	0.93	61.04	0.19	0.32
3	A₁	1096	1052	11.09	7.39	0.54	0.70
4	A₁	896	860	57.10	6.07	0.63	0.77
5	A₂	584	560	0.00	4.24	0.75	0.86
6	B₁	524	503	95.83	0.50	0.75	0.86
7	B₂	3338	3204	36.37	16.58	0.75	0.86
8	B₂	940	902	5.41	2.42	0.75	0.86
9	B₂	118i	114i	5.69	13.84	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.887
C2	0.631	-0.460
C3	-0.631	-0.460
H4	1.653	-0.786
H5	-1.653	-0.786

	O1	C2	C3	H4	H5
O1		1.4869	1.4869	2.3515	2.3515
C2	1.4869		1.2618	1.0725	2.3067
C3	1.4869	1.2618		2.3067	1.0725
H4	2.3515	1.0725	2.3067		3.3051
H5	2.3515	2.3067	1.0725	3.3051

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.894	O1	C2	H4	132.828
O1	C3	C2	64.894	O1	C3	H5	132.828
C2	O1	C3	50.212	C2	C3	H5	162.278
C3	C2	H4	162.278

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: HSEh1PBE/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	-0.356
2	C	-0.067
3	C	-0.067
4	H	0.245
5	H	0.245

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

<r²>	30.386
(<r²>)^1/2	5.512

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: HSEh1PBE/6-311G*

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)