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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
MP2/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5750 |
-2.0249 |
0.0000 |
|
-1.9777 |
-0.7208 |
0.0000 |
| C2 |
0.6012 |
-1.0683 |
0.0000 |
|
-1.1092 |
0.5219 |
0.0000 |
| Br3 |
0.0000 |
0.7924 |
0.0000 |
|
0.7903 |
0.0577 |
0.0000 |
| H4 |
1.2202 |
-1.1789 |
0.8893 |
|
-1.2646 |
1.1311 |
0.8893 |
| H5 |
1.2202 |
-1.1789 |
-0.8893 |
|
-1.2646 |
1.1311 |
-0.8893 |
| H6 |
-0.2049 |
-3.0552 |
0.0000 |
|
-3.0322 |
-0.4267 |
0.0000 |
| H7 |
-1.1962 |
-1.8805 |
0.8852 |
|
-1.7885 |
-1.3299 |
0.8852 |
| H8 |
-1.1962 |
-1.8805 |
-0.8852 |
|
-1.7885 |
-1.3299 |
-0.8852 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5161 |
2.8754 |
2.1747 |
2.1747 |
1.0947 |
1.0910 |
1.0910 |
| C2 |
1.5161 |
| 1.9553 |
1.0892 |
1.0892 |
2.1442 |
2.1619 |
2.1619 |
| Br3 |
2.8754 |
1.9553 |
| 2.4831 |
2.4831 |
3.8530 |
3.0592 |
3.0592 |
| H4 |
2.1747 |
1.0892 |
2.4831 |
| 1.7787 |
2.5184 |
2.5162 |
3.0790 |
| H5 |
2.1747 |
1.0892 |
2.4831 |
1.7787 |
| 2.5184 |
3.0790 |
2.5162 |
| H6 |
1.0947 |
2.1442 |
3.8530 |
2.5184 |
2.5184 |
| 1.7737 |
1.7737 |
| H7 |
1.0910 |
2.1619 |
3.0592 |
2.5162 |
3.0790 |
1.7737 |
| 1.7704 |
| H8 |
1.0910 |
2.1619 |
3.0592 |
3.0790 |
2.5162 |
1.7737 |
1.7704 |
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Maximum atom distance is 3.8530Å
between atoms Br3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br3 |
111.217 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
112.135 |
|
C1 |
C2 |
H5 |
112.135 |
|
C2 |
C1 |
H6 |
109.365 |
|
C2 |
C1 |
H7 |
110.990 |
|
C2 |
C1 |
H8 |
110.990 |
|
Br3 |
C2 |
H4 |
105.748 |
|
Br3 |
C2 |
H5 |
105.748 |
|
H4 |
C2 |
H5 |
109.476 |
|
H6 |
C1 |
H7 |
108.483 |
|
H6 |
C1 |
H8 |
108.483 |
|
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.