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	hartrees
Energy at 0K	-152.433678
Energy at 298.15K
HF Energy	-152.230903
Nuclear repulsion energy	61.482461

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	3418	3418	3.22	88.35	0.18	0.31
2	A₁	1806	1806	3.95	78.60	0.09	0.17
3	A₁	1066	1066	8.38	6.35	0.51	0.67
4	A₁	884	884	62.48	6.91	0.72	0.84
5	A₂	665	665	0.00	5.16	0.75	0.86
6	B₁	547	547	86.32	0.09	0.75	0.86
7	B₂	3348	3348	55.77	16.42	0.75	0.86
8	B₂	974	974	7.36	2.02	0.75	0.86
9	B₂	126i	126i	2.88	16.02	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.894
C2	0.631	-0.463
C3	-0.631	-0.463
H4	1.647	-0.794
H5	-1.647	-0.794

	O1	C2	C3	H4	H5
O1		1.4968	1.4968	2.3579	2.3579
C2	1.4968		1.2629	1.0676	2.3018
C3	1.4968	1.2629		2.3018	1.0676
H4	2.3579	1.0676	2.3018		3.2930
H5	2.3579	2.3018	1.0676	3.2930

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	65.048	O1	C2	H4	132.998
O1	C3	C2	65.048	O1	C3	H5	132.998
C2	O1	C3	49.905	C2	C3	H5	161.955
C3	C2	H4	161.955

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: B2PLYP=FULLultrafine/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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HF vs MP2 Bad vib. Calc. vs exp. 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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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All results from a given calculation for C2H2O (Oxirene)

using model chemistry: B2PLYP=FULLultrafine/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)