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	hartrees
Energy at 0K	-151.562464
Energy at 298.15K
HF Energy	-151.562464
Nuclear repulsion energy	59.722556

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	3443	3263	5.36	72.47	0.18	0.30
2	A₁	1823	1728	0.74	41.97	0.24	0.39
3	A₁	1032	978	3.07	4.15	0.47	0.64
4	A₁	865	820	23.79	7.96	0.53	0.69
5	A₂	731	693	0.00	3.70	0.75	0.86
6	B₁	625	593	126.41	0.81	0.75	0.86
7	B₂	3366	3191	48.59	16.95	0.75	0.86
8	B₂	952	902	9.01	2.41	0.75	0.86
9	B₂	215	204	5.64	14.17	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.947
C2	0.635	-0.489
C3	-0.635	-0.489
H4	1.639	-0.853
H5	-1.639	-0.853

	O1	C2	C3	H4	H5
O1		1.5694	1.5694	2.4342	2.4342
C2	1.5694		1.2691	1.0682	2.3023
C3	1.5694	1.2691		2.3023	1.0682
H4	2.4342	1.0682	2.3023		3.2773
H5	2.4342	2.3023	1.0682	3.2773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	66.151	O1	C2	H4	133.805
O1	C3	C2	66.151	O1	C3	H5	133.805
C2	O1	C3	47.698	C2	C3	H5	160.044
C3	C2	H4	160.044

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: wB97X-D/3-21G*

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	-0.412
2	C	-0.068
3	C	-0.068
4	H	0.274
5	H	0.274

	x	y	z	Total
	0.000	0.000	-2.763	2.763
CHELPG
AIM
ESP

<r²>	31.735
(<r²>)^1/2	5.633

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: wB97X-D/3-21G*

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)