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	hartrees
Energy at 0K	-152.499663
Energy at 298.15K
HF Energy	-152.499663
Nuclear repulsion energy	60.748507

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	3309	3291	2.55	93.63	0.19	0.32
2	A₁	1767	1757	3.62	85.12	0.10	0.18
3	A₁	1014	1008	6.41	5.75	0.56	0.72
4	A₁	840	836	59.41	7.45	0.74	0.85
5	A₂	620	617	0.00	5.41	0.75	0.86
6	B₁	518	515	84.46	0.12	0.75	0.86
7	B₂	3239	3221	43.80	19.05	0.75	0.86
8	B₂	924	919	8.61	2.42	0.75	0.86
9	B₂	302i	301i	3.01	18.72	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.911
C2	0.635	-0.472
C3	-0.635	-0.472
H4	1.655	-0.811
H5	-1.655	-0.811

	O1	C2	C3	H4	H5
O1		1.5212	1.5212	2.3883	2.3883
C2	1.5212		1.2700	1.0753	2.3153
C3	1.5212	1.2700		2.3153	1.0753
H4	2.3883	1.0753	2.3153		3.3107
H5	2.3883	2.3153	1.0753	3.3107

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	65.328	O1	C2	H4	133.065
O1	C3	C2	65.328	O1	C3	H5	133.065
C2	O1	C3	49.343	C2	C3	H5	161.607
C3	C2	H4	161.607

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: BLYP/6-311+G(3df,2p)

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	-0.529
2	C	0.027
3	C	0.027
4	H	0.237
5	H	0.237

	x	y	z	Total
	0.000	0.000	-2.420	2.420
CHELPG
AIM
ESP

<r²>	31.450
(<r²>)^1/2	5.608

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: BLYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)