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	hartrees
Energy at 0K	-150.421633
Energy at 298.15K
HF Energy	-150.421633
Nuclear repulsion energy	59.238776

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	3492	3492	11.19	56.94	0.21	0.35
2	A₁	1832	1832	0.03	23.35	0.20	0.34
3	A₁	1199	1199	0.08	2.69	0.26	0.41
4	A₁	907	907	1.94	8.24	0.70	0.82
5	A₂	661	661	0.00	0.22	0.75	0.86
6	B₁	535	535	47.77	0.81	0.75	0.86
7	B₂	3396	3396	104.51	19.36	0.75	0.86
8	B₂	942	942	11.91	3.81	0.75	0.86
9	B₂	101	101	4.20	10.78	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.941
C2	0.652	-0.475
C3	-0.652	-0.475
H4	1.659	-0.917
H5	-1.659	-0.917

	O1	C2	C3	H4	H5
O1		1.5584	1.5584	2.4903	2.4903
C2	1.5584		1.3043	1.0992	2.3526
C3	1.5584	1.3043		2.3526	1.0992
H4	2.4903	1.0992	2.3526		3.3170
H5	2.4903	2.3526	1.0992	3.3170

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	65.263	O1	C2	H4	138.457
O1	C3	C2	65.263	O1	C3	H5	138.457
C2	O1	C3	49.475	C2	C3	H5	156.280
C3	C2	H4	156.280

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: B97D3/STO-3G

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	-0.145
2	C	-0.042
3	C	-0.042
4	H	0.114
5	H	0.114

	x	y	z	Total
	0.000	0.000	-1.517	1.517
CHELPG
AIM
ESP

<r²>	31.355
(<r²>)^1/2	5.600

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: B97D3/STO-3G

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)