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	hartrees
Energy at 0K	-151.524894
Energy at 298.15K
HF Energy	-151.524894
Nuclear repulsion energy	58.948524

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	3357	3300	2.27	87.30	0.18	0.30
2	A₁	1748	1719	0.82	39.67	0.24	0.39
3	A₁	992	975	2.51	3.18	0.45	0.62
4	A₁	814	800	19.84	8.35	0.50	0.67
5	A₂	589	578	0.00	3.03	0.75	0.86
6	B₁	547	538	111.63	0.92	0.75	0.86
7	B₂	3283	3227	24.85	20.92	0.75	0.86
8	B₂	887	872	10.70	3.61	0.75	0.86
9	B₂	369i	363i	4.77	13.78	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.964
C2	0.640	-0.498
C3	-0.640	-0.498
H4	1.648	-0.868
H5	-1.648	-0.868

	O1	C2	C3	H4	H5
O1		1.5963	1.5963	2.4646	2.4646
C2	1.5963		1.2808	1.0734	2.3181
C3	1.5963	1.2808		2.3181	1.0734
H4	2.4646	1.0734	2.3181		3.2958
H5	2.4646	2.3181	1.0734	3.2958

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	66.347	O1	C2	H4	133.841
O1	C3	C2	66.347	O1	C3	H5	133.841
C2	O1	C3	47.305	C2	C3	H5	159.812
C3	C2	H4	159.812

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: B97D3/3-21G

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	-0.386
2	C	-0.045
3	C	-0.045
4	H	0.238
5	H	0.238

	x	y	z	Total
	0.000	0.000	-2.654	2.654
CHELPG
AIM
ESP

<r²>	32.310
(<r²>)^1/2	5.684

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: B97D3/3-21G

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)