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	hartrees
Energy at 0K	-152.415943
Energy at 298.15K
HF Energy	-152.415943
Nuclear repulsion energy	61.587941

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	3432	3432	2.00	84.66	0.19	0.31
2	A₁	1873	1873	0.66	54.23	0.21	0.35
3	A₁	1115	1115	8.01	6.02	0.42	0.59
4	A₁	909	909	47.34	8.13	0.62	0.76
5	A₂	641	641	0.00	1.75	0.75	0.86
6	B₁	552	552	82.68	0.66	0.75	0.86
7	B₂	3357	3357	43.48	16.50	0.75	0.86
8	B₂	976	976	5.64	3.77	0.75	0.86
9	B₂	107	107	4.53	13.42	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.889
C2	0.632	-0.460
C3	-0.632	-0.460
H4	1.651	-0.794
H5	-1.651	-0.794

	O1	C2	C3	H4	H5
O1		1.4898	1.4898	2.3577	2.3577
C2	1.4898		1.2646	1.0723	2.3079
C3	1.4898	1.2646		2.3079	1.0723
H4	2.3577	1.0723	2.3079		3.3026
H5	2.3577	2.3079	1.0723	3.3026

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.887	O1	C2	H4	133.255
O1	C3	C2	64.887	O1	C3	H5	133.255
C2	O1	C3	50.227	C2	C3	H5	161.859
C3	C2	H4	161.859

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: wB97X-D/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	-0.493
2	C	0.059
3	C	0.059
4	H	0.188
5	H	0.188

	x	y	z	Total
	0.000	0.000	-2.576	2.576
CHELPG
AIM
ESP

<r²>	30.288
(<r²>)^1/2	5.503

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: wB97X-D/6-31G**

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)