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	hartrees
Energy at 0K	-152.421123
Energy at 298.15K
HF Energy	-152.421123
Nuclear repulsion energy	61.602521

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	3421	3289	1.77	85.21	0.19	0.32
2	A₁	1844	1772	1.22	51.58	0.19	0.31
3	A₁	1100	1058	6.59	5.34	0.30	0.46
4	A₁	906	871	46.36	7.08	0.61	0.76
5	A₂	589	567	0.00	1.37	0.75	0.86
6	B₁	561	539	74.28	0.49	0.75	0.86
7	B₂	3345	3216	45.05	17.08	0.75	0.86
8	B₂	951	914	6.49	3.89	0.75	0.86
9	B₂	102i	98i	3.09	11.19	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.889
C2	0.632	-0.461
C3	-0.632	-0.461
H4	1.651	-0.792
H5	-1.651	-0.792

	O1	C2	C3	H4	H5
O1		1.4901	1.4901	2.3562	2.3562
C2	1.4901		1.2635	1.0716	2.3064
C3	1.4901	1.2635		2.3064	1.0716
H4	2.3562	1.0716	2.3064		3.3013
H5	2.3562	2.3064	1.0716	3.3013

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.916	O1	C2	H4	133.122
O1	C3	C2	64.916	O1	C3	H5	133.122
C2	O1	C3	50.167	C2	C3	H5	161.961
C3	C2	H4	161.961

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: B3PW91/6-31G(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	-0.328
2	C	-0.051
3	C	-0.051
4	H	0.215
5	H	0.215

	x	y	z	Total
	0.000	0.000	-2.313	2.313
CHELPG
AIM
ESP

<r²>	30.248
(<r²>)^1/2	5.500

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)