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	hartrees
Energy at 0K	-152.252984
Energy at 298.15K	-152.248513
HF Energy	-151.581046
Nuclear repulsion energy	62.456541

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	3600	3600	1.40	67.71	0.20	0.33
2	A₁	2002	2002	0.55	73.01	0.21	0.34
3	A₁	1165	1165	13.42	6.52	0.51	0.67
4	A₁	986	986	65.86	9.94	0.65	0.78
5	A₂	770	770	0.00	4.88	0.75	0.86
6	B₁	682	682	87.46	0.40	0.75	0.86
7	B₂	3516	3516	47.48	14.96	0.75	0.86
8	B₂	1068	1068	3.85	3.50	0.75	0.86
9	B₂	427	427	3.50	10.71	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.874
C2	0.623	-0.455
C3	-0.623	-0.455
H4	1.641	-0.768
H5	-1.641	-0.768

	O1	C2	C3	H4	H5
O1		1.4672	1.4672	2.3212	2.3212
C2	1.4672		1.2465	1.0651	2.2861
C3	1.4672	1.2465		2.2861	1.0651
H4	2.3212	1.0651	2.2861		3.2826
H5	2.3212	2.2861	1.0651	3.2826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.861	O1	C2	H4	132.237
O1	C3	C2	64.861	O1	C3	H5	132.237
C2	O1	C3	50.278	C2	C3	H5	162.901
C3	C2	H4	162.901

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: CBS-Q

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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All results from a given calculation for C2H2O (Oxirene)

using model chemistry: CBS-Q

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)