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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
B97D3/aug-cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3974 |
|
1.3974 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2250 |
0.7727 |
|
0.7727 |
0.0000 |
1.2250 |
| C3 |
0.0000 |
-1.2250 |
0.7727 |
|
0.7727 |
0.0000 |
-1.2250 |
| C4 |
0.0000 |
1.2138 |
-0.6329 |
|
-0.6329 |
0.0000 |
1.2138 |
| C5 |
0.0000 |
-1.2138 |
-0.6329 |
|
-0.6329 |
0.0000 |
-1.2138 |
| C6 |
0.0000 |
0.0000 |
-1.3236 |
|
-1.3236 |
0.0000 |
0.0000 |
| H7 |
0.0000 |
2.1625 |
1.3220 |
|
1.3220 |
0.0000 |
2.1625 |
| H8 |
0.0000 |
-2.1625 |
1.3220 |
|
1.3220 |
0.0000 |
-2.1625 |
| H9 |
0.0000 |
2.1546 |
-1.1776 |
|
-1.1776 |
0.0000 |
2.1546 |
| H10 |
0.0000 |
-2.1546 |
-1.1776 |
|
-1.1776 |
0.0000 |
-2.1546 |
| H11 |
0.0000 |
0.0000 |
-2.4096 |
|
-2.4096 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.3751 |
1.3751 |
2.3655 |
2.3655 |
2.7210 |
2.1638 |
2.1638 |
3.3576 |
3.3576 |
3.8070 |
| C2 |
1.3751 |
| 2.4500 |
1.4056 |
2.8149 |
2.4280 |
1.0866 |
3.4318 |
2.1605 |
3.9020 |
3.4099 |
| C3 |
1.3751 |
2.4500 |
| 2.8149 |
1.4056 |
2.4280 |
3.4318 |
1.0866 |
3.9020 |
2.1605 |
3.4099 |
| C4 |
2.3655 |
1.4056 |
2.8149 |
| 2.4276 |
1.3966 |
2.1730 |
3.9014 |
1.0871 |
3.4122 |
2.1517 |
| C5 |
2.3655 |
2.8149 |
1.4056 |
2.4276 |
|
1.3966 |
3.9014 |
2.1730 |
3.4122 |
1.0871 |
2.1517 |
| C6 |
2.7210 |
2.4280 |
2.4280 |
1.3966 |
1.3966 |
| 3.4170 |
3.4170 |
2.1595 |
2.1595 |
1.0860 |
| H7 |
2.1638 |
1.0866 |
3.4318 |
2.1730 |
3.9014 |
3.4170 |
| 4.3250 |
2.4997 |
4.9886 |
4.3129 |
| H8 |
2.1638 |
3.4318 |
1.0866 |
3.9014 |
2.1730 |
3.4170 |
4.3250 |
| 4.9886 |
2.4997 |
4.3129 |
| H9 |
3.3576 |
2.1605 |
3.9020 |
1.0871 |
3.4122 |
2.1595 |
2.4997 |
4.9886 |
| 4.3092 |
2.4819 |
| H10 |
3.3576 |
3.9020 |
2.1605 |
3.4122 |
1.0871 |
2.1595 |
4.9886 |
2.4997 |
4.3092 |
| 2.4819 |
| H11 |
3.8070 |
3.4099 |
3.4099 |
2.1517 |
2.1517 |
1.0860 |
4.3129 |
4.3129 |
2.4819 |
2.4819 |
|
Maximum atom distance is 4.9886Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
116.565 |
|
C1 |
C3 |
C5 |
116.565 |
|
C2 |
C1 |
C3 |
125.957 |
|
C2 |
C4 |
C6 |
120.097 |
|
C3 |
C5 |
C6 |
120.097 |
|
C4 |
C6 |
C5 |
120.717 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
122.609 |
|
C1 |
C3 |
H8 |
122.609 |
|
C2 |
C4 |
H9 |
119.617 |
|
C3 |
C5 |
H10 |
119.617 |
|
C4 |
C2 |
H7 |
120.826 |
|
C4 |
C6 |
H11 |
119.641 |
|
C5 |
C3 |
H8 |
120.826 |
|
C5 |
C6 |
H11 |
119.641 |
|
C6 |
C4 |
H9 |
120.286 |
|
C6 |
C5 |
H10 |
120.286 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.