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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 C6H5 (phenyl)
2A1 C2V
1910171554
InChI=1S/C6H5/c1-2-4-6-5-3-1/h1-5H INChIKey=CIUQDSCDWFSTQR-UHFFFAOYSA-N
HF/Def2TZVPP
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.4013 |
|
1.4013 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2237 |
0.7685 |
|
0.7685 |
0.0000 |
1.2237 |
| C3 |
0.0000 |
-1.2237 |
0.7685 |
|
0.7685 |
0.0000 |
-1.2237 |
| C4 |
0.0000 |
1.2127 |
-0.6327 |
|
-0.6327 |
0.0000 |
1.2127 |
| C5 |
0.0000 |
-1.2127 |
-0.6327 |
|
-0.6327 |
0.0000 |
-1.2127 |
| C6 |
0.0000 |
0.0000 |
-1.3199 |
|
-1.3199 |
0.0000 |
0.0000 |
| H7 |
0.0000 |
2.1425 |
1.3167 |
|
1.3167 |
0.0000 |
2.1425 |
| H8 |
0.0000 |
-2.1425 |
1.3167 |
|
1.3167 |
0.0000 |
-2.1425 |
| H9 |
0.0000 |
2.1343 |
-1.1802 |
|
-1.1802 |
0.0000 |
2.1343 |
| H10 |
0.0000 |
-2.1343 |
-1.1802 |
|
-1.1802 |
0.0000 |
-2.1343 |
| H11 |
0.0000 |
0.0000 |
-2.3914 |
|
-2.3914 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.3776 |
1.3776 |
2.3680 |
2.3680 |
2.7212 |
2.1442 |
2.1442 |
3.3495 |
3.3495 |
3.7927 |
| C2 |
1.3776 |
| 2.4473 |
1.4012 |
2.8105 |
2.4205 |
1.0700 |
3.4105 |
2.1509 |
3.8824 |
3.3886 |
| C3 |
1.3776 |
2.4473 |
| 2.8105 |
1.4012 |
2.4205 |
3.4105 |
1.0700 |
3.8824 |
2.1509 |
3.3886 |
| C4 |
2.3680 |
1.4012 |
2.8105 |
| 2.4254 |
1.3939 |
2.1598 |
3.8804 |
1.0719 |
3.3914 |
2.1363 |
| C5 |
2.3680 |
2.8105 |
1.4012 |
2.4254 |
|
1.3939 |
3.8804 |
2.1598 |
3.3914 |
1.0719 |
2.1363 |
| C6 |
2.7212 |
2.4205 |
2.4205 |
1.3939 |
1.3939 |
| 3.3974 |
3.3974 |
2.1388 |
2.1388 |
1.0715 |
| H7 |
2.1442 |
1.0700 |
3.4105 |
2.1598 |
3.8804 |
3.3974 |
| 4.2850 |
2.4969 |
4.9523 |
4.2826 |
| H8 |
2.1442 |
3.4105 |
1.0700 |
3.8804 |
2.1598 |
3.3974 |
4.2850 |
| 4.9523 |
2.4969 |
4.2826 |
| H9 |
3.3495 |
2.1509 |
3.8824 |
1.0719 |
3.3914 |
2.1388 |
2.4969 |
4.9523 |
| 4.2685 |
2.4540 |
| H10 |
3.3495 |
3.8824 |
2.1509 |
3.3914 |
1.0719 |
2.1388 |
4.9523 |
2.4969 |
4.2685 |
| 2.4540 |
| H11 |
3.7927 |
3.3886 |
3.3886 |
2.1363 |
2.1363 |
1.0715 |
4.2826 |
4.2826 |
2.4540 |
2.4540 |
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Maximum atom distance is 4.9523Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
116.894 |
|
C1 |
C3 |
C5 |
116.894 |
|
C2 |
C1 |
C3 |
125.313 |
|
C2 |
C4 |
C6 |
119.990 |
|
C3 |
C5 |
C6 |
119.990 |
|
C4 |
C6 |
C5 |
120.918 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
121.836 |
|
C1 |
C3 |
H8 |
121.836 |
|
C2 |
C4 |
H9 |
120.265 |
|
C3 |
C5 |
H10 |
120.265 |
|
C4 |
C2 |
H7 |
121.270 |
|
C4 |
C6 |
H11 |
119.541 |
|
C5 |
C3 |
H8 |
121.270 |
|
C5 |
C6 |
H11 |
119.541 |
|
C6 |
C4 |
H9 |
119.745 |
|
C6 |
C5 |
H10 |
119.745 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.