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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
B3LYP/LANL2DZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5834 |
-2.0846 |
0.0000 |
|
-2.0398 |
-0.7248 |
0.0000 |
| C2 |
0.6129 |
-1.1357 |
0.0000 |
|
-1.1750 |
0.5337 |
0.0000 |
| Br3 |
0.0000 |
0.8222 |
0.0000 |
|
0.8203 |
0.0563 |
0.0000 |
| H4 |
1.2293 |
-1.2265 |
0.8961 |
|
-1.3079 |
1.1424 |
0.8961 |
| H5 |
1.2293 |
-1.2265 |
-0.8961 |
|
-1.3079 |
1.1424 |
-0.8961 |
| H6 |
-0.2219 |
-3.1241 |
0.0000 |
|
-3.1015 |
-0.4354 |
0.0000 |
| H7 |
-1.2070 |
-1.9394 |
0.8885 |
|
-1.8522 |
-1.3370 |
0.8885 |
| H8 |
-1.2070 |
-1.9394 |
-0.8885 |
|
-1.8522 |
-1.3370 |
-0.8885 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5270 |
2.9648 |
2.1966 |
2.1966 |
1.1005 |
1.0952 |
1.0952 |
| C2 |
1.5270 |
| 2.0516 |
1.0914 |
1.0914 |
2.1565 |
2.1789 |
2.1789 |
| Br3 |
2.9648 |
2.0516 |
| 2.5518 |
2.5518 |
3.9525 |
3.1421 |
3.1421 |
| H4 |
2.1966 |
1.0914 |
2.5518 |
| 1.7922 |
2.5513 |
2.5384 |
3.1029 |
| H5 |
2.1966 |
1.0914 |
2.5518 |
1.7922 |
| 2.5513 |
3.1029 |
2.5384 |
| H6 |
1.1005 |
2.1565 |
3.9525 |
2.5513 |
2.5513 |
| 1.7785 |
1.7785 |
| H7 |
1.0952 |
2.1789 |
3.1421 |
2.5384 |
3.1029 |
1.7785 |
| 1.7770 |
| H8 |
1.0952 |
2.1789 |
3.1421 |
3.1029 |
2.5384 |
1.7785 |
1.7770 |
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Maximum atom distance is 3.9525Å
between atoms Br3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br3 |
111.040 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
112.998 |
|
C1 |
C2 |
H5 |
112.998 |
|
C2 |
C1 |
H6 |
109.247 |
|
C2 |
C1 |
H7 |
111.327 |
|
C2 |
C1 |
H8 |
111.327 |
|
Br3 |
C2 |
H4 |
104.369 |
|
Br3 |
C2 |
H5 |
104.369 |
|
H4 |
C2 |
H5 |
110.383 |
|
H6 |
C1 |
H7 |
108.197 |
|
H6 |
C1 |
H8 |
108.197 |
|
H7 |
C1 |
H8 |
108.443 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.