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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 C6H5Br (bromobenzene)
1A1 C2V
1910171554
InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H INChIKey=QARVLSVVCXYDNA-UHFFFAOYSA-N
HF/3-21G
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Br1 |
0.0000 |
0.0000 |
1.8129 |
|
1.8129 |
0.0000 |
0.0000 |
C2 |
0.0000 |
0.0000 |
-0.1144 |
|
-0.1144 |
0.0000 |
0.0000 |
C3 |
0.0000 |
1.1966 |
-0.7947 |
|
-0.7947 |
1.1966 |
0.0000 |
C4 |
0.0000 |
-1.1966 |
-0.7947 |
|
-0.7947 |
-1.1966 |
0.0000 |
C5 |
0.0000 |
1.1966 |
-2.1780 |
|
-2.1780 |
1.1966 |
0.0000 |
C6 |
0.0000 |
-1.1966 |
-2.1780 |
|
-2.1780 |
-1.1966 |
0.0000 |
C7 |
0.0000 |
0.0000 |
-2.8724 |
|
-2.8724 |
0.0000 |
0.0000 |
H8 |
0.0000 |
2.1172 |
-0.2503 |
|
-0.2503 |
2.1172 |
0.0000 |
H9 |
0.0000 |
-2.1172 |
-0.2503 |
|
-0.2503 |
-2.1172 |
0.0000 |
H10 |
0.0000 |
2.1287 |
-2.7065 |
|
-2.7065 |
2.1287 |
0.0000 |
H11 |
0.0000 |
-2.1287 |
-2.7065 |
|
-2.7065 |
-2.1287 |
0.0000 |
H12 |
0.0000 |
0.0000 |
-3.9437 |
|
-3.9437 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
|
Br1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
Br1 |
| 1.9272 |
2.8690 |
2.8690 |
4.1664 |
4.1664 |
4.6853 |
2.9562 |
2.9562 |
4.9956 |
4.9956 |
5.7566 |
C2 |
1.9272 |
|
1.3764 |
1.3764 |
2.3855 |
2.3855 |
2.7581 |
2.1216 |
2.1216 |
3.3542 |
3.3542 |
3.8293 |
C3 |
2.8690 |
1.3764 |
| 2.3931 |
1.3833 |
2.7642 |
2.3977 |
1.0695 |
3.3582 |
2.1270 |
3.8357 |
3.3687 |
C4 |
2.8690 |
1.3764 |
2.3931 |
| 2.7642 |
1.3833 |
2.3977 |
3.3582 |
1.0695 |
3.8357 |
2.1270 |
3.3687 |
C5 |
4.1664 |
2.3855 |
1.3833 |
2.7642 |
| 2.3933 |
1.3835 |
2.1362 |
3.8337 |
1.0714 |
3.3670 |
2.1330 |
C6 |
4.1664 |
2.3855 |
2.7642 |
1.3833 |
2.3933 |
|
1.3835 |
3.8337 |
2.1362 |
3.3670 |
1.0714 |
2.1330 |
C7 |
4.6853 |
2.7581 |
2.3977 |
2.3977 |
1.3835 |
1.3835 |
| 3.3702 |
3.3702 |
2.1351 |
2.1351 |
1.0713 |
H8 |
2.9562 |
2.1216 |
1.0695 |
3.3582 |
2.1362 |
3.8337 |
3.3702 |
| 4.2344 |
2.4562 |
4.9051 |
4.2572 |
H9 |
2.9562 |
2.1216 |
3.3582 |
1.0695 |
3.8337 |
2.1362 |
3.3702 |
4.2344 |
| 4.9051 |
2.4562 |
4.2572 |
H10 |
4.9956 |
3.3542 |
2.1270 |
3.8357 |
1.0714 |
3.3670 |
2.1351 |
2.4562 |
4.9051 |
| 4.2573 |
2.4621 |
H11 |
4.9956 |
3.3542 |
3.8357 |
2.1270 |
3.3670 |
1.0714 |
2.1351 |
4.9051 |
2.4562 |
4.2573 |
| 2.4621 |
H12 |
5.7566 |
3.8293 |
3.3687 |
3.3687 |
2.1330 |
2.1330 |
1.0713 |
4.2572 |
4.2572 |
2.4621 |
2.4621 |
|
Maximum atom distance is 5.7566Å
between atoms Br1 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br1 |
C2 |
C3 |
119.620 |
|
Br1 |
C2 |
C4 |
119.620 |
C2 |
C3 |
C5 |
119.623 |
|
C2 |
C4 |
C6 |
119.623 |
C3 |
C2 |
C4 |
120.760 |
|
C3 |
C5 |
C7 |
120.124 |
C4 |
C6 |
C7 |
120.124 |
|
C5 |
C7 |
C6 |
119.745 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C3 |
H8 |
119.786 |
|
C2 |
C4 |
H9 |
119.786 |
C3 |
C5 |
H10 |
119.560 |
|
C4 |
C6 |
H11 |
119.560 |
C5 |
C3 |
H8 |
120.590 |
|
C5 |
C7 |
H12 |
120.128 |
C6 |
C4 |
H9 |
120.590 |
|
C6 |
C7 |
H12 |
120.128 |
C7 |
C5 |
H10 |
120.316 |
|
C7 |
C6 |
H11 |
120.316 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.