return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

mPW1PW91/6-31G


Point group is C2v
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 1.0300
C2 0.0000 1.2325 0.2910
C3 0.0000 -1.2325 0.2910
C4 0.0000 1.2225 -1.0903
C5 0.0000 -1.2225 -1.0903
C6 0.0000 0.0000 -1.7875
O7 0.0000 0.0000 2.3220
H8 0.0000 2.1547 0.8587
H9 0.0000 -2.1547 0.8587
H10 0.0000 2.1543 -1.6431
H11 0.0000 -2.1543 -1.6431
H12 0.0000 0.0000 -2.8711
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11 H12
C1 1.4370 1.4370 2.4474 2.4474 2.8175 1.2920 2.1615 2.1615 3.4332 3.4332 3.9011
C2 1.4370 2.4650 1.3813 2.8169 2.4165 2.3757 1.0829 3.4344 2.1426 3.9002 3.3939
C3 1.4370 2.4650 2.8169 1.3813 2.4165 2.3757 3.4344 1.0829 3.9002 2.1426 3.3939
C4 2.4474 1.3813 2.8169 2.4449 1.4073 3.6246 2.1604 3.8992 1.0835 3.4218 2.1601
C5 2.4474 2.8169 1.3813 2.4449 1.4073 3.6246 3.8992 2.1604 3.4218 1.0835 2.1601
C6 2.8175 2.4165 2.4165 1.4073 1.4073 4.1095 3.4125 3.4125 2.1592 2.1592 1.0836
O7 1.2920 2.3757 2.3757 3.6246 3.6246 4.1095 2.6046 2.6046 4.5126 4.5126 5.1931
H8 2.1615 1.0829 3.4344 2.1604 3.8992 3.4125 2.6046 4.3094 2.5018 4.9826 4.3075
H9 2.1615 3.4344 1.0829 3.8992 2.1604 3.4125 2.6046 4.3094 4.9826 2.5018 4.3075
H10 3.4332 2.1426 3.9002 1.0835 3.4218 2.1592 4.5126 2.5018 4.9826 4.3087 2.4798
H11 3.4332 3.9002 2.1426 3.4218 1.0835 2.1592 4.5126 4.9826 2.5018 4.3087 2.4798
H12 3.9011 3.3939 3.3939 2.1601 2.1601 1.0836 5.1931 4.3075 4.3075 2.4798 2.4798
Maximum atom distance is 5.1931Å 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 120.529 C1 C3 C5 120.529
C2 C1 C3 118.109 C2 C1 O7 120.946
C2 C4 C6 120.116 C3 C1 O7 120.946
C3 C5 C6 120.116 C4 C6 C5 120.601
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 117.442 C1 C3 H9 117.442
C2 C4 H10 120.264 C3 C5 H11 120.264
C4 C2 H8 122.029 C4 C6 H12 119.700
C5 C3 H9 122.029 C5 C6 H12 119.700
C6 C4 H10 119.620 C6 C5 H11 119.620

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