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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
wB97X-D/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5714 |
-2.0353 |
0.0000 |
|
-1.9889 |
-0.7163 |
0.0000 |
| C2 |
0.5954 |
-1.0677 |
0.0000 |
|
-1.1077 |
0.5170 |
0.0000 |
| Br3 |
0.0000 |
0.7952 |
0.0000 |
|
0.7932 |
0.0572 |
0.0000 |
| H4 |
1.2173 |
-1.1747 |
0.8885 |
|
-1.2593 |
1.1296 |
0.8885 |
| H5 |
1.2173 |
-1.1747 |
-0.8885 |
|
-1.2593 |
1.1296 |
-0.8885 |
| H6 |
-0.1857 |
-3.0607 |
0.0000 |
|
-3.0394 |
-0.4054 |
0.0000 |
| H7 |
-1.1964 |
-1.9026 |
0.8866 |
|
-1.8116 |
-1.3302 |
0.8866 |
| H8 |
-1.1964 |
-1.9026 |
-0.8866 |
|
-1.8116 |
-1.3302 |
-0.8866 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5158 |
2.8876 |
2.1747 |
2.1747 |
1.0956 |
1.0928 |
1.0928 |
| C2 |
1.5158 |
| 1.9557 |
1.0898 |
1.0898 |
2.1406 |
2.1665 |
2.1665 |
| Br3 |
2.8876 |
1.9557 |
| 2.4803 |
2.4803 |
3.8604 |
3.0815 |
3.0815 |
| H4 |
2.1747 |
1.0898 |
2.4803 |
| 1.7771 |
2.5129 |
2.5210 |
3.0833 |
| H5 |
2.1747 |
1.0898 |
2.4803 |
1.7771 |
| 2.5129 |
3.0833 |
2.5210 |
| H6 |
1.0956 |
2.1406 |
3.8604 |
2.5129 |
2.5129 |
| 1.7744 |
1.7744 |
| H7 |
1.0928 |
2.1665 |
3.0815 |
2.5210 |
3.0833 |
1.7744 |
| 1.7731 |
| H8 |
1.0928 |
2.1665 |
3.0815 |
3.0833 |
2.5210 |
1.7744 |
1.7731 |
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Maximum atom distance is 3.8604Å
between atoms Br3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br3 |
111.947 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
112.119 |
|
C1 |
C2 |
H5 |
112.119 |
|
C2 |
C1 |
H6 |
109.059 |
|
C2 |
C1 |
H7 |
111.269 |
|
C2 |
C1 |
H8 |
111.269 |
|
Br3 |
C2 |
H4 |
105.505 |
|
Br3 |
C2 |
H5 |
105.505 |
|
H4 |
C2 |
H5 |
109.231 |
|
H6 |
C1 |
H7 |
108.358 |
|
H6 |
C1 |
H8 |
108.358 |
|
H7 |
C1 |
H8 |
108.440 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.