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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
B97D3/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5757 |
-2.0540 |
0.0000 |
|
-2.0899 |
-0.4273 |
0.0000 |
| C2 |
0.6008 |
-1.0934 |
0.0000 |
|
-1.0477 |
0.6775 |
0.0000 |
| Br3 |
0.0000 |
0.8054 |
0.0000 |
|
0.8033 |
-0.0576 |
0.0000 |
| H4 |
1.2235 |
-1.1904 |
0.8944 |
|
-1.0998 |
1.3056 |
0.8944 |
| H5 |
1.2235 |
-1.1904 |
-0.8944 |
|
-1.0998 |
1.3056 |
-0.8944 |
| H6 |
-0.1937 |
-3.0870 |
0.0000 |
|
-3.0929 |
0.0277 |
0.0000 |
| H7 |
-1.2021 |
-1.9182 |
0.8902 |
|
-1.9993 |
-1.0618 |
0.8902 |
| H8 |
-1.2021 |
-1.9182 |
-0.8902 |
|
-1.9993 |
-1.0618 |
-0.8902 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5188 |
2.9167 |
2.1870 |
2.1870 |
1.1014 |
1.0969 |
1.0969 |
| C2 |
1.5188 |
| 1.9916 |
1.0941 |
1.0941 |
2.1460 |
2.1733 |
2.1733 |
| Br3 |
2.9167 |
1.9916 |
| 2.5060 |
2.5060 |
3.8972 |
3.1073 |
3.1073 |
| H4 |
2.1870 |
1.0941 |
2.5060 |
| 1.7887 |
2.5309 |
2.5325 |
3.0981 |
| H5 |
2.1870 |
1.0941 |
2.5060 |
1.7887 |
| 2.5309 |
3.0981 |
2.5325 |
| H6 |
1.1014 |
2.1460 |
3.8972 |
2.5309 |
2.5309 |
| 1.7819 |
1.7819 |
| H7 |
1.0969 |
2.1733 |
3.1073 |
2.5325 |
3.0981 |
1.7819 |
| 1.7803 |
| H8 |
1.0969 |
2.1733 |
3.1073 |
3.0981 |
2.5325 |
1.7819 |
1.7803 |
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Maximum atom distance is 3.8972Å
between atoms Br3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br3 |
111.670 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
112.635 |
|
C1 |
C2 |
H5 |
112.635 |
|
C2 |
C1 |
H6 |
108.932 |
|
C2 |
C1 |
H7 |
111.353 |
|
C2 |
C1 |
H8 |
111.353 |
|
Br3 |
C2 |
H4 |
104.843 |
|
Br3 |
C2 |
H5 |
104.843 |
|
H4 |
C2 |
H5 |
109.660 |
|
H6 |
C1 |
H7 |
108.310 |
|
H6 |
C1 |
H8 |
108.310 |
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H7 |
C1 |
H8 |
108.488 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.