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	hartrees
Energy at 0K	-152.263035
Energy at 298.15K
HF Energy	-151.642686
Nuclear repulsion energy	61.502698

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	3442	3245	3.07	98.52	0.17	0.29
2	A₁	1780	1678	4.16	55.26	0.08	0.14
3	A₁	1091	1029	10.89	7.06	0.42	0.59
4	A₁	891	840	58.25	5.10	0.66	0.80
5	A₂	649	612	0.00	3.06	0.75	0.86
6	B₁	522	492	83.58	0.07	0.75	0.86
7	B₂	3373	3180	58.64	15.20	0.75	0.86
8	B₂	972	917	7.06	1.56	0.75	0.86
9	B₂	180	169	1.35	16.38	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.890
C2	0.634	-0.462
C3	-0.634	-0.462
H4	1.651	-0.789
H5	-1.651	-0.789

	O1	C2	C3	H4	H5
O1		1.4927	1.4927	2.3543	2.3543
C2	1.4927		1.2688	1.0677	2.3083
C3	1.4927	1.2688		2.3083	1.0677
H4	2.3543	1.0677	2.3083		3.3010
H5	2.3543	2.3083	1.0677	3.3010

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.850	O1	C2	H4	133.022
O1	C3	C2	64.850	O1	C3	H5	133.022
C2	O1	C3	50.300	C2	C3	H5	162.128
C3	C2	H4	162.128

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: MP2=FULL/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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All results from a given calculation for C2H2O (Oxirene)

using model chemistry: MP2=FULL/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)