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Geometry for C6H5O (phenoxy radical) 2B1 C2V

1910171554
InChI=1S/C6H5O/c7-6-4-2-1-3-5-6/h1-5H INChIKey=KHUXNRRPPZOJPT-UHFFFAOYSA-N

B3PW91/6-31G*


Point group is C2v
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 1.0470
C2 0.0000 1.2376 0.2901
C3 0.0000 -1.2376 0.2901
C4 0.0000 1.2239 -1.0865
C5 0.0000 -1.2239 -1.0865
C6 0.0000 0.0000 -1.7829
O7 0.0000 0.0000 2.3018
H8 0.0000 2.1635 0.8581
H9 0.0000 -2.1635 0.8581
H10 0.0000 2.1569 -1.6445
H11 0.0000 -2.1569 -1.6445
H12 0.0000 0.0000 -2.8696
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11 H12
C1 1.4507 1.4507 2.4596 2.4596 2.8298 1.2548 2.1717 2.1717 3.4491 3.4491 3.9166
C2 1.4507 2.4752 1.3767 2.8203 2.4143 2.3619 1.0862 3.4482 2.1420 3.9071 3.3935
C3 1.4507 2.4752 2.8203 1.3767 2.4143 2.3619 3.4482 1.0862 3.9071 2.1420 3.3935
C4 2.4596 1.3767 2.8203 2.4478 1.4082 3.6025 2.1596 3.9059 1.0872 3.4266 2.1628
C5 2.4596 2.8203 1.3767 2.4478 1.4082 3.6025 3.9059 2.1596 3.4266 1.0872 2.1628
C6 2.8298 2.4143 2.4143 1.4082 1.4082 4.0846 3.4140 3.4140 2.1614 2.1614 1.0868
O7 1.2548 2.3619 2.3619 3.6025 3.6025 4.0846 2.6010 2.6010 4.4973 4.4973 5.1714
H8 2.1717 1.0862 3.4482 2.1596 3.9059 3.4140 2.6010 4.3270 2.5026 4.9929 4.3100
H9 2.1717 3.4482 1.0862 3.9059 2.1596 3.4140 2.6010 4.3270 4.9929 2.5026 4.3100
H10 3.4491 2.1420 3.9071 1.0872 3.4266 2.1614 4.4973 2.5026 4.9929 4.3139 2.4806
H11 3.4491 3.9071 2.1420 3.4266 1.0872 2.1614 4.4973 4.9929 2.5026 4.3139 2.4806
H12 3.9166 3.3935 3.3935 2.1628 2.1628 1.0868 5.1714 4.3100 4.3100 2.4806 2.4806
Maximum atom distance is 5.1714Å between atoms O7 and H12.
picture of phenoxy radical
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 120.878 C1 C3 C5 120.878
C2 C1 C3 117.104 C2 C1 O7 121.448
C2 C4 C6 120.209 C3 C1 O7 121.448
C3 C5 C6 120.209 C4 C6 C5 120.722
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 117.026 C1 C3 H9 117.026
C2 C4 H10 120.314 C3 C5 H11 120.314
C4 C2 H8 122.095 C4 C6 H12 119.639
C5 C3 H9 122.095 C5 C6 H12 119.639
C6 C4 H10 119.477 C6 C5 H11 119.477

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.