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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/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5771 |
-2.0360 |
0.0000 |
|
-1.9870 |
-0.7282 |
0.0000 |
| C2 |
0.6038 |
-1.0809 |
0.0000 |
|
-1.1231 |
0.5210 |
0.0000 |
| Br3 |
0.0000 |
0.7978 |
0.0000 |
|
0.7955 |
0.0598 |
0.0000 |
| H4 |
1.2245 |
-1.1883 |
0.8915 |
|
-1.2768 |
1.1319 |
0.8915 |
| H5 |
1.2245 |
-1.1883 |
-0.8915 |
|
-1.2768 |
1.1319 |
-0.8915 |
| H6 |
-0.2106 |
-3.0713 |
0.0000 |
|
-3.0468 |
-0.4404 |
0.0000 |
| H7 |
-1.1992 |
-1.8863 |
0.8882 |
|
-1.7910 |
-1.3373 |
0.8882 |
| H8 |
-1.1992 |
-1.8863 |
-0.8882 |
|
-1.7910 |
-1.3373 |
-0.8882 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5188 |
2.8920 |
2.1815 |
2.1815 |
1.0982 |
1.0947 |
1.0947 |
| C2 |
1.5188 |
| 1.9733 |
1.0916 |
1.0916 |
2.1506 |
2.1653 |
2.1653 |
| Br3 |
2.8920 |
1.9733 |
| 2.4977 |
2.4977 |
3.8748 |
3.0710 |
3.0710 |
| H4 |
2.1815 |
1.0916 |
2.4977 |
| 1.7830 |
2.5298 |
2.5222 |
3.0869 |
| H5 |
2.1815 |
1.0916 |
2.4977 |
1.7830 |
| 2.5298 |
3.0869 |
2.5222 |
| H6 |
1.0982 |
2.1506 |
3.8748 |
2.5298 |
2.5298 |
| 1.7805 |
1.7805 |
| H7 |
1.0947 |
2.1653 |
3.0710 |
2.5222 |
3.0869 |
1.7805 |
| 1.7763 |
| H8 |
1.0947 |
2.1653 |
3.0710 |
3.0869 |
2.5222 |
1.7805 |
1.7763 |
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Maximum atom distance is 3.8748Å
between atoms Br3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br3 |
111.152 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
112.346 |
|
C1 |
C2 |
H5 |
112.346 |
|
C2 |
C1 |
H6 |
109.475 |
|
C2 |
C1 |
H7 |
110.846 |
|
C2 |
C1 |
H8 |
110.846 |
|
Br3 |
C2 |
H4 |
105.527 |
|
Br3 |
C2 |
H5 |
105.527 |
|
H4 |
C2 |
H5 |
109.510 |
|
H6 |
C1 |
H7 |
108.577 |
|
H6 |
C1 |
H8 |
108.577 |
|
H7 |
C1 |
H8 |
108.457 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.