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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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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
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.
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.