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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
B3LYPultrafine/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5731 |
-2.0519 |
0.0000 |
|
-2.0877 |
-0.4243 |
0.0000 |
| C2 |
0.5979 |
-1.0874 |
0.0000 |
|
-1.0417 |
0.6744 |
0.0000 |
| Br3 |
0.0000 |
0.8037 |
0.0000 |
|
0.8016 |
-0.0577 |
0.0000 |
| H4 |
1.2193 |
-1.1857 |
0.8901 |
|
-1.0951 |
1.3012 |
0.8901 |
| H5 |
1.2193 |
-1.1857 |
-0.8901 |
|
-1.0951 |
1.3012 |
-0.8901 |
| H6 |
-0.1895 |
-3.0802 |
0.0000 |
|
-3.0859 |
0.0322 |
0.0000 |
| H7 |
-1.1990 |
-1.9203 |
0.8868 |
|
-2.0014 |
-1.0580 |
0.8868 |
| H8 |
-1.1990 |
-1.9203 |
-0.8868 |
|
-2.0014 |
-1.0580 |
-0.8868 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5170 |
2.9125 |
2.1806 |
2.1806 |
1.0975 |
1.0934 |
1.0934 |
| C2 |
1.5170 |
| 1.9833 |
1.0900 |
1.0900 |
2.1427 |
2.1700 |
2.1700 |
| Br3 |
2.9125 |
1.9833 |
| 2.4973 |
2.4973 |
3.8885 |
3.1055 |
3.1055 |
| H4 |
2.1806 |
1.0900 |
2.4973 |
| 1.7802 |
2.5231 |
2.5273 |
3.0895 |
| H5 |
2.1806 |
1.0900 |
2.4973 |
1.7802 |
| 2.5231 |
3.0895 |
2.5273 |
| H6 |
1.0975 |
2.1427 |
3.8885 |
2.5231 |
2.5231 |
| 1.7751 |
1.7751 |
| H7 |
1.0934 |
2.1700 |
3.1055 |
2.5273 |
3.0895 |
1.7751 |
| 1.7736 |
| H8 |
1.0934 |
2.1700 |
3.1055 |
3.0895 |
2.5273 |
1.7751 |
1.7736 |
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Maximum atom distance is 3.8885Å
between atoms Br3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br3 |
111.932 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
112.503 |
|
C1 |
C2 |
H5 |
112.503 |
|
C2 |
C1 |
H6 |
109.020 |
|
C2 |
C1 |
H7 |
111.430 |
|
C2 |
C1 |
H8 |
111.430 |
|
Br3 |
C2 |
H4 |
104.940 |
|
Br3 |
C2 |
H5 |
104.940 |
|
H4 |
C2 |
H5 |
109.497 |
|
H6 |
C1 |
H7 |
108.228 |
|
H6 |
C1 |
H8 |
108.228 |
|
H7 |
C1 |
H8 |
108.401 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.