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	hartrees
Energy at 0K	-152.466081
Energy at 298.15K
HF Energy	-152.466081
Nuclear repulsion energy	61.189027

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	3415	3280	1.43	91.24	0.20	0.33
2	A₁	1846	1773	0.75	49.65	0.21	0.35
3	A₁	1087	1044	5.36	4.96	0.38	0.55
4	A₁	891	855	43.36	8.76	0.57	0.73
5	A₂	565	542	0.00	1.25	0.75	0.86
6	B₁	535	513	74.66	0.76	0.75	0.86
7	B₂	3343	3210	33.22	18.47	0.75	0.86
8	B₂	952	914	6.36	4.39	0.75	0.86
9	B₂	217i	208i	2.78	12.07	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.899
C2	0.634	-0.466
C3	-0.634	-0.466
H4	1.654	-0.800
H5	-1.654	-0.800

	O1	C2	C3	H4	H5
O1		1.5045	1.5045	2.3715	2.3715
C2	1.5045		1.2671	1.0743	2.3123
C3	1.5045	1.2671		2.3123	1.0743
H4	2.3715	1.0743	2.3123		3.3088
H5	2.3715	2.3123	1.0743	3.3088

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	65.094	O1	C2	H4	133.055
O1	C3	C2	65.094	O1	C3	H5	133.055
C2	O1	C3	49.811	C2	C3	H5	161.851
C3	C2	H4	161.851

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: B3LYP/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	-0.475
2	C	0.047
3	C	0.047
4	H	0.190
5	H	0.190

	x	y	z	Total
	0.000	0.000	-2.539	2.539
CHELPG
AIM
ESP

<r²>	30.603
(<r²>)^1/2	5.532

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)