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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
CID/3-21G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
0.0000 |
0.0000 |
2.3059 |
|
2.3059 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.4748 |
|
0.4748 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2114 |
-0.1946 |
|
-0.1946 |
1.2114 |
0.0000 |
| C4 |
0.0000 |
-1.2114 |
-0.1946 |
|
-0.1946 |
-1.2114 |
0.0000 |
| C5 |
0.0000 |
1.2073 |
-1.5901 |
|
-1.5901 |
1.2073 |
0.0000 |
| C6 |
0.0000 |
-1.2073 |
-1.5901 |
|
-1.5901 |
-1.2073 |
0.0000 |
| C7 |
0.0000 |
0.0000 |
-2.2890 |
|
-2.2890 |
0.0000 |
0.0000 |
| H8 |
0.0000 |
2.1368 |
0.3606 |
|
0.3606 |
2.1368 |
0.0000 |
| H9 |
0.0000 |
-2.1368 |
0.3606 |
|
0.3606 |
-2.1368 |
0.0000 |
| H10 |
0.0000 |
2.1461 |
-2.1255 |
|
-2.1255 |
2.1461 |
0.0000 |
| H11 |
0.0000 |
-2.1461 |
-2.1255 |
|
-2.1255 |
-2.1461 |
0.0000 |
| H12 |
0.0000 |
0.0000 |
-3.3697 |
|
-3.3697 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| Cl1 |
| 1.8311 |
2.7785 |
2.7785 |
4.0787 |
4.0787 |
4.5949 |
2.8896 |
2.8896 |
4.9237 |
4.9237 |
5.6756 |
| C2 |
1.8311 |
|
1.3841 |
1.3841 |
2.3919 |
2.3919 |
2.7638 |
2.1398 |
2.1398 |
3.3716 |
3.3716 |
3.8445 |
| C3 |
2.7785 |
1.3841 |
| 2.4229 |
1.3955 |
2.7924 |
2.4195 |
1.0791 |
3.3939 |
2.1452 |
3.8732 |
3.3983 |
| C4 |
2.7785 |
1.3841 |
2.4229 |
| 2.7924 |
1.3955 |
2.4195 |
3.3939 |
1.0791 |
3.8732 |
2.1452 |
3.3983 |
| C5 |
4.0787 |
2.3919 |
1.3955 |
2.7924 |
| 2.4146 |
1.3950 |
2.1608 |
3.8714 |
1.0807 |
3.3959 |
2.1505 |
| C6 |
4.0787 |
2.3919 |
2.7924 |
1.3955 |
2.4146 |
|
1.3950 |
3.8714 |
2.1608 |
3.3959 |
1.0807 |
2.1505 |
| C7 |
4.5949 |
2.7638 |
2.4195 |
2.4195 |
1.3950 |
1.3950 |
| 3.4038 |
3.4038 |
2.1523 |
2.1523 |
1.0807 |
| H8 |
2.8896 |
2.1398 |
1.0791 |
3.3939 |
2.1608 |
3.8714 |
3.4038 |
| 4.2735 |
2.4861 |
4.9521 |
4.2989 |
| H9 |
2.8896 |
2.1398 |
3.3939 |
1.0791 |
3.8714 |
2.1608 |
3.4038 |
4.2735 |
| 4.9521 |
2.4861 |
4.2989 |
| H10 |
4.9237 |
3.3716 |
2.1452 |
3.8732 |
1.0807 |
3.3959 |
2.1523 |
2.4861 |
4.9521 |
| 4.2922 |
2.4807 |
| H11 |
4.9237 |
3.3716 |
3.8732 |
2.1452 |
3.3959 |
1.0807 |
2.1523 |
4.9521 |
2.4861 |
4.2922 |
| 2.4807 |
| H12 |
5.6756 |
3.8445 |
3.3983 |
3.3983 |
2.1505 |
2.1505 |
1.0807 |
4.2989 |
4.2989 |
2.4807 |
2.4807 |
|
Maximum atom distance is 5.6756Å
between atoms Cl1 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
118.925 |
|
Cl1 |
C2 |
C4 |
118.925 |
|
C2 |
C3 |
C5 |
118.755 |
|
C2 |
C4 |
C6 |
118.755 |
|
C3 |
C2 |
C4 |
122.150 |
|
C3 |
C5 |
C7 |
120.237 |
|
C4 |
C6 |
C7 |
120.237 |
|
C5 |
C7 |
C6 |
119.865 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H8 |
120.112 |
|
C2 |
C4 |
H9 |
120.112 |
|
C3 |
C5 |
H10 |
119.527 |
|
C4 |
C6 |
H11 |
119.527 |
|
C5 |
C3 |
H8 |
121.132 |
|
C5 |
C7 |
H12 |
120.068 |
|
C6 |
C4 |
H9 |
121.132 |
|
C6 |
C7 |
H12 |
120.068 |
|
C7 |
C5 |
H10 |
120.236 |
|
C7 |
C6 |
H11 |
120.236 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.