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	hartrees
Energy at 0K	-152.304684
Energy at 298.15K
HF Energy	-152.304684
Nuclear repulsion energy	61.585289

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	3442	3273	1.53	87.17	0.19	0.33
2	A₁	1868	1776	0.68	51.43	0.21	0.35
3	A₁	1118	1063	8.85	6.20	0.41	0.59
4	A₁	910	865	45.62	7.26	0.60	0.75
5	A₂	585	557	0.00	1.72	0.75	0.86
6	B₁	541	514	81.79	0.66	0.75	0.86
7	B₂	3367	3202	37.16	16.84	0.75	0.86
8	B₂	960	913	5.71	3.81	0.75	0.86
9	B₂	53i	50i	3.69	12.61	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.888
C2	0.633	-0.460
C3	-0.633	-0.460
H4	1.655	-0.790
H5	-1.655	-0.790

	O1	C2	C3	H4	H5
O1		1.4888	1.4888	2.3568	2.3568
C2	1.4888		1.2656	1.0742	2.3115
C3	1.4888	1.2656		2.3115	1.0742
H4	2.3568	1.0742	2.3115		3.3100
H5	2.3568	2.3115	1.0742	3.3100

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.847	O1	C2	H4	133.060
O1	C3	C2	64.847	O1	C3	H5	133.060
C2	O1	C3	50.306	C2	C3	H5	162.092
C3	C2	H4	162.092

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: HSEh1PBE/6-31G*

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	-0.479
2	C	0.019
3	C	0.019
4	H	0.221
5	H	0.221

	x	y	z	Total
	0.000	0.000	-2.500	2.500
CHELPG
AIM
ESP

<r²>	30.316
(<r²>)^1/2	5.506

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)