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	hartrees
Energy at 0K	-152.375686
Energy at 298.15K
HF Energy	-152.203821
Nuclear repulsion energy	61.200825

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	1.16	88.34	0.22	0.37
2	A₁	1804	1804	1.31	50.81	0.19	0.32
3	A₁	1064	1064	3.16	5.62	0.48	0.65
4	A₁	872	872	54.67	7.86	0.55	0.71
5	A₂	536	536	0.00	3.18	0.75	0.86
6	B₁	505	505	94.30	0.53	0.75	0.86
7	B₂	3346	3346	36.90	18.02	0.75	0.86
8	B₂	929	929	6.19	2.60	0.75	0.86
9	B₂	268i	268i	4.41	13.56	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.899
C2	0.634	-0.467
C3	-0.634	-0.467
H4	1.653	-0.795
H5	-1.653	-0.795

	O1	C2	C3	H4	H5
O1		1.5054	1.5054	2.3662	2.3662
C2	1.5054		1.2671	1.0706	2.3097
C3	1.5054	1.2671		2.3097	1.0706
H4	2.3662	1.0706	2.3097		3.3055
H5	2.3662	2.3097	1.0706	3.3055

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	65.112	O1	C2	H4	132.718
O1	C3	C2	65.112	O1	C3	H5	132.718
C2	O1	C3	49.776	C2	C3	H5	162.170
C3	C2	H4	162.170

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: B2PLYP=FULLultrafine/6-311G*

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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All results from a given calculation for C2H2O (Oxirene)

using model chemistry: B2PLYP=FULLultrafine/6-311G*

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)