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	hartrees
Energy at 0K	-152.323460
Energy at 298.15K
HF Energy	-152.323460
Nuclear repulsion energy	60.646923

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	3331	3310	2.46	101.78	0.18	0.30
2	A₁	1777	1766	3.37	92.36	0.10	0.18
3	A₁	1031	1025	13.87	6.64	0.65	0.79
4	A₁	852	847	56.52	6.37	0.75	0.85
5	A₂	536	533	0.00	4.58	0.75	0.86
6	B₁	475	472	84.13	0.04	0.75	0.86
7	B₂	3257	3237	48.89	18.26	0.75	0.86
8	B₂	902	897	8.43	2.96	0.75	0.86
9	B₂	282i	280i	3.93	20.36	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	-0.809
H5	-1.672	-0.809

	O1	C2	C3	H4	H5
O1		1.5146	1.5146	2.3939	2.3939
C2	1.5146		1.2831	1.0857	2.3389
C3	1.5146	1.2831		2.3389	1.0857
H4	2.3939	1.0857	2.3389		3.3447
H5	2.3939	2.3389	1.0857	3.3447

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.939	O1	C2	H4	133.364
O1	C3	C2	64.939	O1	C3	H5	133.364
C2	O1	C3	50.123	C2	C3	H5	161.697
C3	C2	H4	161.697

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: PBEPBE/aug-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	-0.562
2	C	0.635
3	C	0.635
4	H	-0.354
5	H	-0.354

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

<r²>	31.484
(<r²>)^1/2	5.611

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)