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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C6H5Cl (chlorobenzene)
1A1 C2V
1910171554
InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H INChIKey=MVPPADPHJFYWMZ-UHFFFAOYSA-N
BLYP/cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
0.0000 |
0.0000 |
2.2879 |
|
2.2879 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.5071 |
|
0.5071 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2269 |
-0.1815 |
|
-0.1815 |
1.2269 |
0.0000 |
| C4 |
0.0000 |
-1.2269 |
-0.1815 |
|
-0.1815 |
-1.2269 |
0.0000 |
| C5 |
0.0000 |
1.2176 |
-1.5894 |
|
-1.5894 |
1.2176 |
0.0000 |
| C6 |
0.0000 |
-1.2176 |
-1.5894 |
|
-1.5894 |
-1.2176 |
0.0000 |
| C7 |
0.0000 |
0.0000 |
-2.2969 |
|
-2.2969 |
0.0000 |
0.0000 |
| H8 |
0.0000 |
2.1704 |
0.3788 |
|
0.3788 |
2.1704 |
0.0000 |
| H9 |
0.0000 |
-2.1704 |
0.3788 |
|
0.3788 |
-2.1704 |
0.0000 |
| H10 |
0.0000 |
2.1735 |
-2.1325 |
|
-2.1325 |
2.1735 |
0.0000 |
| H11 |
0.0000 |
-2.1735 |
-2.1325 |
|
-2.1325 |
-2.1735 |
0.0000 |
| H12 |
0.0000 |
0.0000 |
-3.3957 |
|
-3.3957 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| Cl1 |
| 1.7808 |
2.7574 |
2.7574 |
4.0640 |
4.0640 |
4.5847 |
2.8905 |
2.8905 |
4.9258 |
4.9258 |
5.6835 |
| C2 |
1.7808 |
|
1.4069 |
1.4069 |
2.4244 |
2.4244 |
2.8039 |
2.1742 |
2.1742 |
3.4193 |
3.4193 |
3.9027 |
| C3 |
2.7574 |
1.4069 |
| 2.4538 |
1.4079 |
2.8209 |
2.4454 |
1.0974 |
3.4432 |
2.1685 |
3.9203 |
3.4403 |
| C4 |
2.7574 |
1.4069 |
2.4538 |
| 2.8209 |
1.4079 |
2.4454 |
3.4432 |
1.0974 |
3.9203 |
2.1685 |
3.4403 |
| C5 |
4.0640 |
2.4244 |
1.4079 |
2.8209 |
| 2.4351 |
1.4082 |
2.1868 |
3.9182 |
1.0994 |
3.4342 |
2.1783 |
| C6 |
4.0640 |
2.4244 |
2.8209 |
1.4079 |
2.4351 |
|
1.4082 |
3.9182 |
2.1868 |
3.4342 |
1.0994 |
2.1783 |
| C7 |
4.5847 |
2.8039 |
2.4454 |
2.4454 |
1.4082 |
1.4082 |
| 3.4453 |
3.4453 |
2.1797 |
2.1797 |
1.0988 |
| H8 |
2.8905 |
2.1742 |
1.0974 |
3.4432 |
2.1868 |
3.9182 |
3.4453 |
| 4.3409 |
2.5113 |
5.0176 |
4.3540 |
| H9 |
2.8905 |
2.1742 |
3.4432 |
1.0974 |
3.9182 |
2.1868 |
3.4453 |
4.3409 |
| 5.0176 |
2.5113 |
4.3540 |
| H10 |
4.9258 |
3.4193 |
2.1685 |
3.9203 |
1.0994 |
3.4342 |
2.1797 |
2.5113 |
5.0176 |
| 4.3469 |
2.5138 |
| H11 |
4.9258 |
3.4193 |
3.9203 |
2.1685 |
3.4342 |
1.0994 |
2.1797 |
5.0176 |
2.5113 |
4.3469 |
| 2.5138 |
| H12 |
5.6835 |
3.9027 |
3.4403 |
3.4403 |
2.1783 |
2.1783 |
1.0988 |
4.3540 |
4.3540 |
2.5138 |
2.5138 |
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Maximum atom distance is 5.6835Å
between atoms Cl1 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
119.303 |
|
Cl1 |
C2 |
C4 |
119.303 |
|
C2 |
C3 |
C5 |
118.923 |
|
C2 |
C4 |
C6 |
118.923 |
|
C3 |
C2 |
C4 |
121.394 |
|
C3 |
C5 |
C7 |
120.537 |
|
C4 |
C6 |
C7 |
120.537 |
|
C5 |
C7 |
C6 |
119.686 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H8 |
119.991 |
|
C2 |
C4 |
H9 |
119.991 |
|
C3 |
C5 |
H10 |
119.223 |
|
C4 |
C6 |
H11 |
119.223 |
|
C5 |
C3 |
H8 |
121.086 |
|
C5 |
C7 |
H12 |
120.157 |
|
C6 |
C4 |
H9 |
121.086 |
|
C6 |
C7 |
H12 |
120.157 |
|
C7 |
C5 |
H10 |
120.240 |
|
C7 |
C6 |
H11 |
120.240 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.