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	hartrees
Energy at 0K	-152.324090
Energy at 298.15K
HF Energy	-152.324090
Nuclear repulsion energy	60.659022

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	3328	3328	2.44	102.43	0.18	0.30
2	A₁	1776	1776	3.37	95.61	0.08	0.15
3	A₁	1030	1030	14.75	5.35	0.73	0.84
4	A₁	851	851	56.06	5.58	0.69	0.81
5	A₂	551	551	0.00	3.87	0.75	0.86
6	B₁	482	482	82.25	0.01	0.75	0.86
7	B₂	3254	3254	48.65	18.55	0.75	0.86
8	B₂	903	903	7.78	3.09	0.75	0.86
9	B₂	282i	282i	3.69	20.70	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.904
C2	0.642	-0.468
C3	-0.642	-0.468
H4	1.672	-0.808
H5	-1.672	-0.808

	O1	C2	C3	H4	H5
O1		1.5144	1.5144	2.3927	2.3927
C2	1.5144		1.2832	1.0847	2.3381
C3	1.5144	1.2832		2.3381	1.0847
H4	2.3927	1.0847	2.3381		3.3432
H5	2.3927	2.3381	1.0847	3.3432

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.934	O1	C2	H4	133.339
O1	C3	C2	64.934	O1	C3	H5	133.339
C2	O1	C3	50.131	C2	C3	H5	161.727
C3	C2	H4	161.727

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: PBEPBE/daug-cc-pVDZ

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	-0.411
2	C	0.799
3	C	0.799
4	H	-0.594
5	H	-0.594

	x	y	z	Total
	0.000	0.000	-2.285	2.285
CHELPG
AIM
ESP

<r²>	31.475
(<r²>)^1/2	5.610

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: PBEPBE/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)