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	hartrees
Energy at 0K	-152.220433
Energy at 298.15K
HF Energy	-152.109021
Nuclear repulsion energy	59.116218

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	3460	3460	3.73	95.63	0.18	0.30
2	A₁	1774	1774	0.84	39.91	0.22	0.36
3	A₁	993	993	1.95	2.22	0.43	0.60
4	A₁	811	811	27.31	11.41	0.44	0.61
5	A₂	619	619	0.00	1.88	0.75	0.86
6	B₁	588	588	112.38	0.77	0.75	0.86
7	B₂	3388	3388	42.21	21.31	0.75	0.86
8	B₂	936	936	10.09	2.85	0.75	0.86
9	B₂	189i	189i	1.45	13.60	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.958
C2	0.641	-0.497
C3	-0.641	-0.497
H4	1.652	-0.847
H5	-1.652	-0.847

	O1	C2	C3	H4	H5
O1		1.5899	1.5899	2.4465	2.4465
C2	1.5899		1.2813	1.0698	2.3188
C3	1.5899	1.2813		2.3188	1.0698
H4	2.4465	1.0698	2.3188		3.3033
H5	2.4465	2.3188	1.0698	3.3033

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	66.238	O1	C2	H4	132.842
O1	C3	C2	66.238	O1	C3	H5	132.842
C2	O1	C3	47.524	C2	C3	H5	160.920
C3	C2	H4	160.920

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: B2PLYP/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	-0.477
2	C	0.017
3	C	0.017
4	H	0.222
5	H	0.222

	x	y	z	Total
	0.000	0.000	-3.040	3.040
CHELPG
AIM
ESP

<r²>	32.339
(<r²>)^1/2	5.687

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: B2PLYP/6-31G

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)