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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 |
-0.5735 |
-2.0225 |
0.0000 |
|
-1.9756 |
-0.7186 |
0.0000 |
| C2 |
0.5997 |
-1.0696 |
0.0000 |
|
-1.1102 |
0.5206 |
0.0000 |
| Br3 |
0.0000 |
0.7918 |
0.0000 |
|
0.7897 |
0.0574 |
0.0000 |
| H4 |
1.2221 |
-1.1744 |
0.8895 |
|
-1.2598 |
1.1338 |
0.8895 |
| H5 |
1.2221 |
-1.1744 |
-0.8895 |
|
-1.2598 |
1.1338 |
-0.8895 |
| H6 |
-0.2056 |
-3.0561 |
0.0000 |
|
-3.0332 |
-0.4266 |
0.0000 |
| H7 |
-1.1978 |
-1.8784 |
0.8864 |
|
-1.7867 |
-1.3308 |
0.8864 |
| H8 |
-1.1978 |
-1.8784 |
-0.8864 |
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-1.7867 |
-1.3308 |
-0.8864 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5114 |
2.8721 |
2.1760 |
2.1760 |
1.0972 |
1.0937 |
1.0937 |
| C2 |
1.5114 |
| 1.9556 |
1.0907 |
1.0907 |
2.1435 |
2.1612 |
2.1612 |
| Br3 |
2.8721 |
1.9556 |
| 2.4801 |
2.4801 |
3.8534 |
3.0579 |
3.0579 |
| H4 |
2.1760 |
1.0907 |
2.4801 |
| 1.7790 |
2.5240 |
2.5203 |
3.0831 |
| H5 |
2.1760 |
1.0907 |
2.4801 |
1.7790 |
| 2.5240 |
3.0831 |
2.5203 |
| H6 |
1.0972 |
2.1435 |
3.8534 |
2.5240 |
2.5240 |
| 1.7768 |
1.7768 |
| H7 |
1.0937 |
2.1612 |
3.0579 |
2.5203 |
3.0831 |
1.7768 |
| 1.7728 |
| H8 |
1.0937 |
2.1612 |
3.0579 |
3.0831 |
2.5203 |
1.7768 |
1.7728 |
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Maximum atom distance is 3.8534Å
between atoms Br3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br3 |
111.228 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
112.482 |
|
C1 |
C2 |
H5 |
112.482 |
|
C2 |
C1 |
H6 |
109.492 |
|
C2 |
C1 |
H7 |
111.102 |
|
C2 |
C1 |
H8 |
111.102 |
|
Br3 |
C2 |
H4 |
105.453 |
|
Br3 |
C2 |
H5 |
105.453 |
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H4 |
C2 |
H5 |
109.279 |
|
H6 |
C1 |
H7 |
108.390 |
|
H6 |
C1 |
H8 |
108.390 |
|
H7 |
C1 |
H8 |
108.281 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.