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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
MP2=FULL/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5752 |
-2.0268 |
0.0000 |
|
-1.9805 |
-0.7186 |
0.0000 |
| C2 |
0.5999 |
-1.0642 |
0.0000 |
|
-1.1043 |
0.5222 |
0.0000 |
| Br3 |
0.0000 |
0.7923 |
0.0000 |
|
0.7903 |
0.0566 |
0.0000 |
| H4 |
1.2284 |
-1.1790 |
0.8941 |
|
-1.2638 |
1.1410 |
0.8941 |
| H5 |
1.2284 |
-1.1790 |
-0.8941 |
|
-1.2638 |
1.1410 |
-0.8941 |
| H6 |
-0.2003 |
-3.0641 |
0.0000 |
|
-3.0419 |
-0.4188 |
0.0000 |
| H7 |
-1.2023 |
-1.8816 |
0.8921 |
|
-1.7909 |
-1.3337 |
0.8921 |
| H8 |
-1.2023 |
-1.8816 |
-0.8921 |
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-1.7909 |
-1.3337 |
-0.8921 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5190 |
2.8772 |
2.1843 |
2.1843 |
1.1029 |
1.1000 |
1.1000 |
| C2 |
1.5190 |
| 1.9510 |
1.0990 |
1.0990 |
2.1540 |
2.1706 |
2.1706 |
| Br3 |
2.8772 |
1.9510 |
| 2.4889 |
2.4889 |
3.8616 |
3.0645 |
3.0645 |
| H4 |
2.1843 |
1.0990 |
2.4889 |
| 1.7883 |
2.5287 |
2.5302 |
3.0972 |
| H5 |
2.1843 |
1.0990 |
2.4889 |
1.7883 |
| 2.5287 |
3.0972 |
2.5302 |
| H6 |
1.1029 |
2.1540 |
3.8616 |
2.5287 |
2.5287 |
| 1.7882 |
1.7882 |
| H7 |
1.1000 |
2.1706 |
3.0645 |
2.5302 |
3.0972 |
1.7882 |
| 1.7841 |
| H8 |
1.1000 |
2.1706 |
3.0645 |
3.0972 |
2.5302 |
1.7882 |
1.7841 |
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Maximum atom distance is 3.8616Å
between atoms Br3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br3 |
111.419 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
112.099 |
|
C1 |
C2 |
H5 |
112.099 |
|
C2 |
C1 |
H6 |
109.456 |
|
C2 |
C1 |
H7 |
110.939 |
|
C2 |
C1 |
H8 |
110.939 |
|
Br3 |
C2 |
H4 |
105.980 |
|
Br3 |
C2 |
H5 |
105.980 |
|
H4 |
C2 |
H5 |
108.899 |
|
H6 |
C1 |
H7 |
108.532 |
|
H6 |
C1 |
H8 |
108.532 |
|
H7 |
C1 |
H8 |
108.376 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.