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	hartrees
Energy at 0K	-152.448412
Energy at 298.15K
HF Energy	-152.448412
Nuclear repulsion energy	60.355481

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	3324	3307	2.31	99.22	0.22	0.36
2	A₁	1767	1758	3.07	85.04	0.11	0.20
3	A₁	1011	1006	6.78	7.06	0.72	0.84
4	A₁	836	831	59.80	9.50	0.75	0.86
5	A₂	548	545	0.00	7.76	0.75	0.86
6	B₁	506	503	93.33	0.04	0.75	0.86
7	B₂	3256	3239	43.72	20.23	0.75	0.86
8	B₂	903	899	7.98	2.47	0.75	0.86
9	B₂	351i	349i	3.75	23.98	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.915
C2	0.640	-0.475
C3	-0.640	-0.475
H4	1.667	-0.809
H5	-1.667	-0.809

	O1	C2	C3	H4	H5
O1		1.5306	1.5306	2.3988	2.3988
C2	1.5306		1.2808	1.0800	2.3318
C3	1.5306	1.2808		2.3318	1.0800
H4	2.3988	1.0800	2.3318		3.3347
H5	2.3988	2.3318	1.0800	3.3347

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	65.267	O1	C2	H4	132.767
O1	C3	C2	65.267	O1	C3	H5	132.767
C2	O1	C3	49.466	C2	C3	H5	161.966
C3	C2	H4	161.966

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: BLYP/6-31+G**

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	-0.361
2	C	0.016
3	C	0.016
4	H	0.165
5	H	0.165

	x	y	z	Total
	0.000	0.000	-2.643	2.643
CHELPG
AIM
ESP

<r²>	31.752
(<r²>)^1/2	5.635

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: BLYP/6-31+G**

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)