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	hartrees
Energy at 0K	-152.366948
Energy at 298.15K
HF Energy	-152.366948
Nuclear repulsion energy	61.951156

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	3411	3411	3.21	81.19	0.19	0.32
2	A₁	1848	1848	3.42	90.74	0.09	0.17
3	A₁	1100	1100	18.48	7.47	0.66	0.80
4	A₁	912	912	60.95	5.54	0.75	0.85
5	A₂	687	687	0.00	6.04	0.75	0.86
6	B₁	560	560	89.77	0.09	0.75	0.86
7	B₂	3335	3335	55.82	15.12	0.75	0.86
8	B₂	980	980	6.83	2.13	0.75	0.86
9	B₂	216	216	3.73	15.82	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.881
C2	0.630	-0.456
C3	-0.630	-0.456
H4	1.648	-0.786
H5	-1.648	-0.786

	O1	C2	C3	H4	H5
O1		1.4785	1.4785	2.3447	2.3447
C2	1.4785		1.2591	1.0705	2.3013
C3	1.4785	1.2591		2.3013	1.0705
H4	2.3447	1.0705	2.3013		3.2960
H5	2.3447	2.3013	1.0705	3.2960

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.798	O1	C2	H4	133.157
O1	C3	C2	64.798	O1	C3	H5	133.157
C2	O1	C3	50.403	C2	C3	H5	162.045
C3	C2	H4	162.045

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

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	-0.560
2	C	0.067
3	C	0.067
4	H	0.213
5	H	0.213

	x	y	z	Total
	0.000	0.000	-2.320	2.320
CHELPG
AIM
ESP

<r²>	30.453
(<r²>)^1/2	5.518

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)