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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
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.
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.