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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 C2H5Br (Ethyl bromide)
1A' CS
1910171554
InChI=1S/C2H5Br/c1-2-3/h2H2,1H3 INChIKey=RDHPKYGYEGBMSE-UHFFFAOYSA-N
CCD/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5735 |
-2.0385 |
0.0000 |
|
-1.9923 |
-0.7176 |
0.0000 |
| C2 |
0.5982 |
-1.0748 |
0.0000 |
|
-1.1148 |
0.5199 |
0.0000 |
| Br3 |
0.0000 |
0.7973 |
0.0000 |
|
0.7953 |
0.0569 |
0.0000 |
| H4 |
1.2167 |
-1.1820 |
0.8868 |
|
-1.2659 |
1.1292 |
0.8868 |
| H5 |
1.2167 |
-1.1820 |
-0.8868 |
|
-1.2659 |
1.1292 |
-0.8868 |
| H6 |
-0.1936 |
-3.0626 |
0.0000 |
|
-3.0409 |
-0.4118 |
0.0000 |
| H7 |
-1.1940 |
-1.8999 |
0.8842 |
|
-1.8097 |
-1.3267 |
0.8842 |
| H8 |
-1.1940 |
-1.8999 |
-0.8842 |
|
-1.8097 |
-1.3267 |
-0.8842 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5170 |
2.8932 |
2.1736 |
2.1736 |
1.0923 |
1.0891 |
1.0891 |
| C2 |
1.5170 |
| 1.9654 |
1.0865 |
1.0865 |
2.1396 |
2.1620 |
2.1620 |
| Br3 |
2.8932 |
1.9654 |
| 2.4869 |
2.4869 |
3.8647 |
3.0793 |
3.0793 |
| H4 |
2.1736 |
1.0865 |
2.4869 |
| 1.7736 |
2.5123 |
2.5154 |
3.0763 |
| H5 |
2.1736 |
1.0865 |
2.4869 |
1.7736 |
| 2.5123 |
3.0763 |
2.5154 |
| H6 |
1.0923 |
2.1396 |
3.8647 |
2.5123 |
2.5123 |
| 1.7705 |
1.7705 |
| H7 |
1.0891 |
2.1620 |
3.0793 |
2.5154 |
3.0763 |
1.7705 |
| 1.7684 |
| H8 |
1.0891 |
2.1620 |
3.0793 |
3.0763 |
2.5154 |
1.7705 |
1.7684 |
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Maximum atom distance is 3.8647Å
between atoms Br3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br3 |
111.718 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
112.150 |
|
C1 |
C2 |
H5 |
112.150 |
|
C2 |
C1 |
H6 |
109.084 |
|
C2 |
C1 |
H7 |
111.053 |
|
C2 |
C1 |
H8 |
111.053 |
|
Br3 |
C2 |
H4 |
105.500 |
|
Br3 |
C2 |
H5 |
105.500 |
|
H4 |
C2 |
H5 |
109.408 |
|
H6 |
C1 |
H7 |
108.513 |
|
H6 |
C1 |
H8 |
108.513 |
|
H7 |
C1 |
H8 |
108.555 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.