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	hartrees
Energy at 0K	-152.292736
Energy at 298.15K
HF Energy	-152.292736
Nuclear repulsion energy	60.778608

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	3339	3291	1.12	98.14	0.20	0.33
2	A₁	1794	1768	0.73	47.52	0.22	0.36
3	A₁	1068	1053	5.19	5.20	0.37	0.54
4	A₁	862	849	40.30	7.71	0.59	0.74
5	A₂	468	462	0.00	0.90	0.75	0.86
6	B₁	478	472	75.51	0.82	0.75	0.86
7	B₂	3267	3221	29.10	19.06	0.75	0.86
8	B₂	901	888	6.66	4.67	0.75	0.86
9	B₂	378i	373i	3.94	13.83	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.903
C2	0.639	-0.468
C3	-0.639	-0.468
H4	1.668	-0.806
H5	-1.668	-0.806

	O1	C2	C3	H4	H5
O1		1.5126	1.5126	2.3877	2.3877
C2	1.5126		1.2787	1.0826	2.3318
C3	1.5126	1.2787		2.3318	1.0826
H4	2.3877	1.0826	2.3318		3.3357
H5	2.3877	2.3318	1.0826	3.3357

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.996	O1	C2	H4	133.191
O1	C3	C2	64.996	O1	C3	H5	133.191
C2	O1	C3	50.008	C2	C3	H5	161.813
C3	C2	H4	161.813

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: PBEPBE/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	-0.447
2	C	0.031
3	C	0.031
4	H	0.192
5	H	0.192

	x	y	z	Total
	0.000	0.000	-2.411	2.411
CHELPG
AIM
ESP

<r²>	30.876
(<r²>)^1/2	5.557

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: PBEPBE/6-31G*

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)