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	hartrees
Energy at 0K	-152.529508
Energy at 298.15K
HF Energy	-152.529508
Nuclear repulsion energy	61.384088

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	3400	3276	2.75	84.48	0.19	0.32
2	A₁	1836	1769	2.45	71.46	0.14	0.25
3	A₁	1061	1022	5.84	5.90	0.51	0.68
4	A₁	884	852	60.66	9.49	0.62	0.76
5	A₂	650	627	0.00	4.20	0.75	0.86
6	B₁	554	534	95.72	0.37	0.75	0.86
7	B₂	3328	3206	54.10	17.55	0.75	0.86
8	B₂	974	938	6.84	2.13	0.75	0.86
9	B₂	165i	159i	4.82	16.29	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.898
C2	0.630	-0.465
C3	-0.630	-0.465
H4	1.647	-0.800
H5	-1.647	-0.800

	O1	C2	C3	H4	H5
O1		1.5013	1.5013	2.3649	2.3649
C2	1.5013		1.2606	1.0702	2.3015
C3	1.5013	1.2606		2.3015	1.0702
H4	2.3649	1.0702	2.3015		3.2936
H5	2.3649	2.3015	1.0702	3.2936

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	65.177	O1	C2	H4	133.045
O1	C3	C2	65.177	O1	C3	H5	133.045
C2	O1	C3	49.646	C2	C3	H5	161.779
C3	C2	H4	161.779

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: B3LYPultrafine/TZVP

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	-0.345
2	C	-0.002
3	C	-0.002
4	H	0.175
5	H	0.175

	x	y	z	Total
	0.000	0.000	-2.615	2.615
CHELPG
AIM
ESP

<r²>	30.835
(<r²>)^1/2	5.553

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: B3LYPultrafine/TZVP

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)