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	hartrees
Energy at 0K	-151.602125
Energy at 298.15K
HF Energy	-151.602125
Nuclear repulsion energy	62.699087

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	3583	3244	1.80	65.31	0.19	0.32
2	A₁	1992	1803	1.33	72.01	0.19	0.32
3	A₁	1180	1069	11.56	5.51	0.41	0.58
4	A₁	1002	907	65.70	9.18	0.64	0.78
5	A₂	790	715	0.00	4.16	0.75	0.86
6	B₁	707	640	81.11	0.31	0.75	0.86
7	B₂	3499	3169	54.75	14.86	0.75	0.86
8	B₂	1092	988	4.95	3.32	0.75	0.86
9	B₂	449	407	2.89	9.60	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.871
C2	0.620	-0.453
C3	-0.620	-0.453
H4	1.633	-0.770
H5	-1.633	-0.770

	O1	C2	C3	H4	H5
O1		1.4619	1.4619	2.3148	2.3148
C2	1.4619		1.2408	1.0608	2.2753
C3	1.4619	1.2408		2.2753	1.0608
H4	2.3148	1.0608	2.2753		3.2654
H5	2.3148	2.2753	1.0608	3.2654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.889	O1	C2	H4	132.507
O1	C3	C2	64.889	O1	C3	H5	132.507
C2	O1	C3	50.221	C2	C3	H5	162.603
C3	C2	H4	162.603

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: HF/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	-0.454
2	C	-0.012
3	C	-0.012
4	H	0.239
5	H	0.239

	x	y	z	Total
	0.000	0.000	-2.573	2.573
CHELPG
AIM
ESP

<r²>	29.650
(<r²>)^1/2	5.445

All results from a given calculation for C2H2O (Oxirene)

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

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)