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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
CBS-Q
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5746 |
-2.0281 |
0.0000 |
|
-1.9818 |
-0.7182 |
0.0000 |
| C2 |
0.6005 |
-1.0651 |
0.0000 |
|
-1.1053 |
0.5228 |
0.0000 |
| Br3 |
0.0000 |
0.7925 |
0.0000 |
|
0.7904 |
0.0567 |
0.0000 |
| H4 |
1.2174 |
-1.1739 |
0.8814 |
|
-1.2580 |
1.1304 |
0.8814 |
| H5 |
1.2174 |
-1.1739 |
-0.8814 |
|
-1.2580 |
1.1304 |
-0.8814 |
| H6 |
-0.2021 |
-3.0522 |
0.0000 |
|
-3.0299 |
-0.4198 |
0.0000 |
| H7 |
-1.1941 |
-1.8884 |
0.8810 |
|
-1.7982 |
-1.3260 |
0.8810 |
| H8 |
-1.1941 |
-1.8884 |
-0.8810 |
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-1.7982 |
-1.3260 |
-0.8810 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5193 |
2.8785 |
2.1721 |
2.1721 |
1.0897 |
1.0860 |
1.0860 |
| C2 |
1.5193 |
| 1.9522 |
1.0813 |
1.0813 |
2.1431 |
2.1620 |
2.1620 |
| Br3 |
2.8785 |
1.9522 |
| 2.4750 |
2.4750 |
3.8499 |
3.0641 |
3.0641 |
| H4 |
2.1721 |
1.0813 |
2.4750 |
| 1.7628 |
2.5139 |
2.5151 |
3.0711 |
| H5 |
2.1721 |
1.0813 |
2.4750 |
1.7628 |
| 2.5139 |
3.0711 |
2.5151 |
| H6 |
1.0897 |
2.1431 |
3.8499 |
2.5139 |
2.5139 |
| 1.7648 |
1.7648 |
| H7 |
1.0860 |
2.1620 |
3.0641 |
2.5151 |
3.0711 |
1.7648 |
| 1.7619 |
| H8 |
1.0860 |
2.1620 |
3.0641 |
3.0711 |
2.5151 |
1.7648 |
1.7619 |
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Maximum atom distance is 3.8499Å
between atoms Br3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br3 |
111.421 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
112.179 |
|
C1 |
C2 |
H5 |
112.179 |
|
C2 |
C1 |
H6 |
109.344 |
|
C2 |
C1 |
H7 |
111.078 |
|
C2 |
C1 |
H8 |
111.078 |
|
Br3 |
C2 |
H4 |
105.739 |
|
Br3 |
C2 |
H5 |
105.739 |
|
H4 |
C2 |
H5 |
109.191 |
|
H6 |
C1 |
H7 |
108.416 |
|
H6 |
C1 |
H8 |
108.416 |
|
H7 |
C1 |
H8 |
108.431 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.