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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 C6H5Br (bromobenzene)
1A1 C2V
1910171554
InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H INChIKey=QARVLSVVCXYDNA-UHFFFAOYSA-N
MP2/6-31G(2df,p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Br1 |
0.0000 |
0.0000 |
1.7847 |
|
1.7847 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-0.0803 |
|
-0.0803 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2141 |
-0.7647 |
|
-0.7647 |
1.2141 |
0.0000 |
| C4 |
0.0000 |
-1.2141 |
-0.7647 |
|
-0.7647 |
-1.2141 |
0.0000 |
| C5 |
0.0000 |
1.2059 |
-2.1584 |
|
-2.1584 |
1.2059 |
0.0000 |
| C6 |
0.0000 |
-1.2059 |
-2.1584 |
|
-2.1584 |
-1.2059 |
0.0000 |
| C7 |
0.0000 |
0.0000 |
-2.8578 |
|
-2.8578 |
0.0000 |
0.0000 |
| H8 |
0.0000 |
2.1455 |
-0.2122 |
|
-0.2122 |
2.1455 |
0.0000 |
| H9 |
0.0000 |
-2.1455 |
-0.2122 |
|
-0.2122 |
-2.1455 |
0.0000 |
| H10 |
0.0000 |
2.1475 |
-2.6954 |
|
-2.6954 |
2.1475 |
0.0000 |
| H11 |
0.0000 |
-2.1475 |
-2.6954 |
|
-2.6954 |
-2.1475 |
0.0000 |
| H12 |
0.0000 |
0.0000 |
-3.9412 |
|
-3.9412 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
Br1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| Br1 |
| 1.8650 |
2.8238 |
2.8238 |
4.1234 |
4.1234 |
4.6425 |
2.9310 |
2.9310 |
4.9682 |
4.9682 |
5.7259 |
| C2 |
1.8650 |
|
1.3938 |
1.3938 |
2.4027 |
2.4027 |
2.7775 |
2.1495 |
2.1495 |
3.3839 |
3.3839 |
3.8609 |
| C3 |
2.8238 |
1.3938 |
| 2.4283 |
1.3937 |
2.7927 |
2.4197 |
1.0829 |
3.4048 |
2.1445 |
3.8766 |
3.4006 |
| C4 |
2.8238 |
1.3938 |
2.4283 |
| 2.7927 |
1.3937 |
2.4197 |
3.4048 |
1.0829 |
3.8766 |
2.1445 |
3.4006 |
| C5 |
4.1234 |
2.4027 |
1.3937 |
2.7927 |
| 2.4119 |
1.3941 |
2.1612 |
3.8756 |
1.0839 |
3.3962 |
2.1523 |
| C6 |
4.1234 |
2.4027 |
2.7927 |
1.3937 |
2.4119 |
|
1.3941 |
3.8756 |
2.1612 |
3.3962 |
1.0839 |
2.1523 |
| C7 |
4.6425 |
2.7775 |
2.4197 |
2.4197 |
1.3941 |
1.3941 |
| 3.4063 |
3.4063 |
2.1536 |
2.1536 |
1.0834 |
| H8 |
2.9310 |
2.1495 |
1.0829 |
3.4048 |
2.1612 |
3.8756 |
3.4063 |
| 4.2910 |
2.4833 |
4.9595 |
4.3022 |
| H9 |
2.9310 |
2.1495 |
3.4048 |
1.0829 |
3.8756 |
2.1612 |
3.4063 |
4.2910 |
| 4.9595 |
2.4833 |
4.3022 |
| H10 |
4.9682 |
3.3839 |
2.1445 |
3.8766 |
1.0839 |
3.3962 |
2.1536 |
2.4833 |
4.9595 |
| 4.2950 |
2.4827 |
| H11 |
4.9682 |
3.3839 |
3.8766 |
2.1445 |
3.3962 |
1.0839 |
2.1536 |
4.9595 |
2.4833 |
4.2950 |
| 2.4827 |
| H12 |
5.7259 |
3.8609 |
3.4006 |
3.4006 |
2.1523 |
2.1523 |
1.0834 |
4.3022 |
4.3022 |
2.4827 |
2.4827 |
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Maximum atom distance is 5.7259Å
between atoms Br1 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br1 |
C2 |
C3 |
119.410 |
|
Br1 |
C2 |
C4 |
119.410 |
|
C2 |
C3 |
C5 |
119.072 |
|
C2 |
C4 |
C6 |
119.072 |
|
C3 |
C2 |
C4 |
121.180 |
|
C3 |
C5 |
C7 |
120.449 |
|
C4 |
C6 |
C7 |
120.449 |
|
C5 |
C7 |
C6 |
119.777 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H8 |
119.909 |
|
C2 |
C4 |
H9 |
119.909 |
|
C3 |
C5 |
H10 |
119.359 |
|
C4 |
C6 |
H11 |
119.359 |
|
C5 |
C3 |
H8 |
121.019 |
|
C5 |
C7 |
H12 |
120.111 |
|
C6 |
C4 |
H9 |
121.019 |
|
C6 |
C7 |
H12 |
120.111 |
|
C7 |
C5 |
H10 |
120.192 |
|
C7 |
C6 |
H11 |
120.192 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.