|
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 C2H5Br (Ethyl bromide)
1A' CS
1910171554
InChI=1S/C2H5Br/c1-2-3/h2H2,1H3 INChIKey=RDHPKYGYEGBMSE-UHFFFAOYSA-N
QCISD/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5761 |
-2.0119 |
0.0000 |
|
-2.0495 |
-0.4237 |
0.0000 |
| C2 |
0.6024 |
-1.0511 |
0.0000 |
|
-1.0030 |
0.6795 |
0.0000 |
| Br3 |
0.0000 |
0.7856 |
0.0000 |
|
0.7834 |
-0.0589 |
0.0000 |
| H4 |
1.2247 |
-1.1730 |
0.8851 |
|
-1.0779 |
1.3092 |
0.8851 |
| H5 |
1.2247 |
-1.1730 |
-0.8851 |
|
-1.0779 |
1.3092 |
-0.8851 |
| H6 |
-0.2109 |
-3.0433 |
0.0000 |
|
-3.0506 |
0.0178 |
0.0000 |
| H7 |
-1.1979 |
-1.8641 |
0.8846 |
|
-1.9487 |
-1.0548 |
0.8846 |
| H8 |
-1.1979 |
-1.8641 |
-0.8846 |
|
-1.9487 |
-1.0548 |
-0.8846 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5205 |
2.8562 |
2.1749 |
2.1749 |
1.0941 |
1.0913 |
1.0913 |
| C2 |
1.5205 |
| 1.9329 |
1.0888 |
1.0888 |
2.1518 |
2.1644 |
2.1644 |
| Br3 |
2.8562 |
1.9329 |
| 2.4737 |
2.4737 |
3.8347 |
3.0395 |
3.0395 |
| H4 |
2.1749 |
1.0888 |
2.4737 |
| 1.7703 |
2.5184 |
2.5192 |
3.0787 |
| H5 |
2.1749 |
1.0888 |
2.4737 |
1.7703 |
| 2.5184 |
3.0787 |
2.5192 |
| H6 |
1.0941 |
2.1518 |
3.8347 |
2.5184 |
2.5184 |
| 1.7740 |
1.7740 |
| H7 |
1.0913 |
2.1644 |
3.0395 |
2.5192 |
3.0787 |
1.7740 |
| 1.7692 |
| H8 |
1.0913 |
2.1644 |
3.0395 |
3.0787 |
2.5192 |
1.7740 |
1.7692 |
|
Maximum atom distance is 3.8347Å
between atoms Br3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br3 |
111.032 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
111.853 |
|
C1 |
C2 |
H5 |
111.853 |
|
C2 |
C1 |
H6 |
109.692 |
|
C2 |
C1 |
H7 |
110.855 |
|
C2 |
C1 |
H8 |
110.855 |
|
Br3 |
C2 |
H4 |
106.528 |
|
Br3 |
C2 |
H5 |
106.528 |
|
H4 |
C2 |
H5 |
108.763 |
|
H6 |
C1 |
H7 |
108.533 |
|
H6 |
C1 |
H8 |
108.533 |
|
H7 |
C1 |
H8 |
108.304 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.