|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C6H5Cl (chlorobenzene)
1A1 C2V
1910171554
InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H INChIKey=MVPPADPHJFYWMZ-UHFFFAOYSA-N
HF/6-31G(2df,p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
0.0000 |
0.0000 |
2.2417 |
|
2.2417 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.4996 |
|
0.4996 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2036 |
-0.1761 |
|
-0.1761 |
1.2036 |
0.0000 |
| C4 |
0.0000 |
-1.2036 |
-0.1761 |
|
-0.1761 |
-1.2036 |
0.0000 |
| C5 |
0.0000 |
1.1962 |
-1.5590 |
|
-1.5590 |
1.1962 |
0.0000 |
| C6 |
0.0000 |
-1.1962 |
-1.5590 |
|
-1.5590 |
-1.1962 |
0.0000 |
| C7 |
0.0000 |
0.0000 |
-2.2526 |
|
-2.2526 |
0.0000 |
0.0000 |
| H8 |
0.0000 |
2.1271 |
0.3710 |
|
0.3710 |
2.1271 |
0.0000 |
| H9 |
0.0000 |
-2.1271 |
0.3710 |
|
0.3710 |
-2.1271 |
0.0000 |
| H10 |
0.0000 |
2.1299 |
-2.0920 |
|
-2.0920 |
2.1299 |
0.0000 |
| H11 |
0.0000 |
-2.1299 |
-2.0920 |
|
-2.0920 |
-2.1299 |
0.0000 |
| H12 |
0.0000 |
0.0000 |
-3.3275 |
|
-3.3275 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| Cl1 |
| 1.7421 |
2.7009 |
2.7009 |
3.9845 |
3.9845 |
4.4943 |
2.8327 |
2.8327 |
4.8288 |
4.8288 |
5.5692 |
| C2 |
1.7421 |
|
1.3803 |
1.3803 |
2.3809 |
2.3809 |
2.7522 |
2.1310 |
2.1310 |
3.3545 |
3.3545 |
3.8271 |
| C3 |
2.7009 |
1.3803 |
| 2.4072 |
1.3828 |
2.7697 |
2.4001 |
1.0734 |
3.3754 |
2.1281 |
3.8448 |
3.3734 |
| C4 |
2.7009 |
1.3803 |
2.4072 |
| 2.7697 |
1.3828 |
2.4001 |
3.3754 |
1.0734 |
3.8448 |
2.1281 |
3.3734 |
| C5 |
3.9845 |
2.3809 |
1.3828 |
2.7697 |
| 2.3924 |
1.3828 |
2.1427 |
3.8430 |
1.0751 |
3.3685 |
2.1351 |
| C6 |
3.9845 |
2.3809 |
2.7697 |
1.3828 |
2.3924 |
|
1.3828 |
3.8430 |
2.1427 |
3.3685 |
1.0751 |
2.1351 |
| C7 |
4.4943 |
2.7522 |
2.4001 |
2.4001 |
1.3828 |
1.3828 |
| 3.3776 |
3.3776 |
2.1359 |
2.1359 |
1.0749 |
| H8 |
2.8327 |
2.1310 |
1.0734 |
3.3754 |
2.1427 |
3.8430 |
3.3776 |
| 4.2542 |
2.4630 |
4.9181 |
4.2665 |
| H9 |
2.8327 |
2.1310 |
3.3754 |
1.0734 |
3.8430 |
2.1427 |
3.3776 |
4.2542 |
| 4.9181 |
2.4630 |
4.2665 |
| H10 |
4.8288 |
3.3545 |
2.1281 |
3.8448 |
1.0751 |
3.3685 |
2.1359 |
2.4630 |
4.9181 |
| 4.2597 |
2.4623 |
| H11 |
4.8288 |
3.3545 |
3.8448 |
2.1281 |
3.3685 |
1.0751 |
2.1359 |
4.9181 |
2.4630 |
4.2597 |
| 2.4623 |
| H12 |
5.5692 |
3.8271 |
3.3734 |
3.3734 |
2.1351 |
2.1351 |
1.0749 |
4.2665 |
4.2665 |
2.4623 |
2.4623 |
|
Maximum atom distance is 5.5692Å
between atoms Cl1 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
119.310 |
|
Cl1 |
C2 |
C4 |
119.310 |
|
C2 |
C3 |
C5 |
119.002 |
|
C2 |
C4 |
C6 |
119.002 |
|
C3 |
C2 |
C4 |
121.380 |
|
C3 |
C5 |
C7 |
120.417 |
|
C4 |
C6 |
C7 |
120.417 |
|
C5 |
C7 |
C6 |
119.781 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H8 |
120.045 |
|
C2 |
C4 |
H9 |
120.045 |
|
C3 |
C5 |
H10 |
119.417 |
|
C4 |
C6 |
H11 |
119.417 |
|
C5 |
C3 |
H8 |
120.953 |
|
C5 |
C7 |
H12 |
120.109 |
|
C6 |
C4 |
H9 |
120.953 |
|
C6 |
C7 |
H12 |
120.109 |
|
C7 |
C5 |
H10 |
120.166 |
|
C7 |
C6 |
H11 |
120.166 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.