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	hartrees
Energy at 0K	-152.480792
Energy at 298.15K
HF Energy	-152.480792
Nuclear repulsion energy	61.389467

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	3295	1.71	86.92	0.20	0.33
2	A₁	1837	1772	1.25	50.33	0.19	0.32
3	A₁	1082	1044	4.03	4.55	0.27	0.43
4	A₁	895	864	45.12	8.23	0.58	0.73
5	A₂	568	548	0.00	1.15	0.75	0.86
6	B₁	564	545	71.06	0.54	0.75	0.86
7	B₂	3339	3222	43.24	17.89	0.75	0.86
8	B₂	949	916	6.78	4.22	0.75	0.86
9	B₂	173i	167i	2.46	10.73	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.896
C2	0.631	-0.464
C3	-0.631	-0.464
H4	1.649	-0.798
H5	-1.649	-0.798

	O1	C2	C3	H4	H5
O1		1.4997	1.4997	2.3636	2.3636
C2	1.4997		1.2628	1.0704	2.3043
C3	1.4997	1.2628		2.3043	1.0704
H4	2.3636	1.0704	2.3043		3.2973
H5	2.3636	2.3043	1.0704	3.2973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	65.101	O1	C2	H4	133.040
O1	C3	C2	65.101	O1	C3	H5	133.040
C2	O1	C3	49.798	C2	C3	H5	161.859
C3	C2	H4	161.859

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: B3LYPultrafine/6-31G(2df,p)

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	-0.306
2	C	-0.041
3	C	-0.041
4	H	0.195
5	H	0.195

	x	y	z	Total
	0.000	0.000	-2.347	2.347
CHELPG
AIM
ESP

<r²>	30.443
(<r²>)^1/2	5.517

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: B3LYPultrafine/6-31G(2df,p)

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)