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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
PBE1PBE/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5733 |
-2.0227 |
0.0000 |
|
-2.0592 |
-0.4241 |
0.0000 |
| C2 |
0.5996 |
-1.0704 |
0.0000 |
|
-1.0237 |
0.6762 |
0.0000 |
| Br3 |
0.0000 |
0.7920 |
0.0000 |
|
0.7899 |
-0.0578 |
0.0000 |
| H4 |
1.2220 |
-1.1743 |
0.8895 |
|
-1.0820 |
1.3045 |
0.8895 |
| H5 |
1.2220 |
-1.1743 |
-0.8895 |
|
-1.0820 |
1.3045 |
-0.8895 |
| H6 |
-0.2069 |
-3.0569 |
0.0000 |
|
-3.0639 |
0.0169 |
0.0000 |
| H7 |
-1.1975 |
-1.8784 |
0.8863 |
|
-1.9608 |
-1.0571 |
0.8863 |
| H8 |
-1.1975 |
-1.8784 |
-0.8863 |
|
-1.9608 |
-1.0571 |
-0.8863 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5109 |
2.8725 |
2.1758 |
2.1758 |
1.0972 |
1.0936 |
1.0936 |
| C2 |
1.5109 |
| 1.9565 |
1.0906 |
1.0906 |
2.1440 |
2.1606 |
2.1606 |
| Br3 |
2.8725 |
1.9565 |
| 2.4801 |
2.4801 |
3.8545 |
3.0579 |
3.0579 |
| H4 |
2.1758 |
1.0906 |
2.4801 |
| 1.7790 |
2.5253 |
2.5198 |
3.0827 |
| H5 |
2.1758 |
1.0906 |
2.4801 |
1.7790 |
| 2.5253 |
3.0827 |
2.5198 |
| H6 |
1.0972 |
2.1440 |
3.8545 |
2.5253 |
2.5253 |
| 1.7764 |
1.7764 |
| H7 |
1.0936 |
2.1606 |
3.0579 |
2.5198 |
3.0827 |
1.7764 |
| 1.7726 |
| H8 |
1.0936 |
2.1606 |
3.0579 |
3.0827 |
2.5198 |
1.7764 |
1.7726 |
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Maximum atom distance is 3.8545Å
between atoms Br3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br3 |
111.229 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
112.515 |
|
C1 |
C2 |
H5 |
112.515 |
|
C2 |
C1 |
H6 |
109.566 |
|
C2 |
C1 |
H7 |
111.093 |
|
C2 |
C1 |
H8 |
111.093 |
|
Br3 |
C2 |
H4 |
105.406 |
|
Br3 |
C2 |
H5 |
105.406 |
|
H4 |
C2 |
H5 |
109.296 |
|
H6 |
C1 |
H7 |
108.363 |
|
H6 |
C1 |
H8 |
108.363 |
|
H7 |
C1 |
H8 |
108.277 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.