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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/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5727 |
-2.0140 |
0.0000 |
|
-2.0512 |
-0.4204 |
0.0000 |
| C2 |
0.5975 |
-1.0490 |
0.0000 |
|
-1.0013 |
0.6744 |
0.0000 |
| Br3 |
0.0000 |
0.7858 |
0.0000 |
|
0.7836 |
-0.0588 |
0.0000 |
| H4 |
1.2212 |
-1.1683 |
0.8858 |
|
-1.0736 |
1.3053 |
0.8858 |
| H5 |
1.2212 |
-1.1683 |
-0.8858 |
|
-1.0736 |
1.3053 |
-0.8858 |
| H6 |
-0.1978 |
-3.0430 |
0.0000 |
|
-3.0493 |
0.0305 |
0.0000 |
| H7 |
-1.1966 |
-1.8733 |
0.8858 |
|
-1.9576 |
-1.0530 |
0.8858 |
| H8 |
-1.1966 |
-1.8733 |
-0.8858 |
|
-1.9576 |
-1.0530 |
-0.8858 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5168 |
2.8578 |
2.1722 |
2.1722 |
1.0952 |
1.0926 |
1.0926 |
| C2 |
1.5168 |
| 1.9297 |
1.0899 |
1.0899 |
2.1468 |
2.1641 |
2.1641 |
| Br3 |
2.8578 |
1.9297 |
| 2.4687 |
2.4687 |
3.8340 |
3.0476 |
3.0476 |
| H4 |
2.1722 |
1.0899 |
2.4687 |
| 1.7717 |
2.5126 |
2.5186 |
3.0793 |
| H5 |
2.1722 |
1.0899 |
2.4687 |
1.7717 |
| 2.5126 |
3.0793 |
2.5186 |
| H6 |
1.0952 |
2.1468 |
3.8340 |
2.5126 |
2.5126 |
| 1.7749 |
1.7749 |
| H7 |
1.0926 |
2.1641 |
3.0476 |
2.5186 |
3.0793 |
1.7749 |
| 1.7716 |
| H8 |
1.0926 |
2.1641 |
3.0476 |
3.0793 |
2.5186 |
1.7749 |
1.7716 |
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Maximum atom distance is 3.8340Å
between atoms Br3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br3 |
111.470 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
111.832 |
|
C1 |
C2 |
H5 |
111.832 |
|
C2 |
C1 |
H6 |
109.490 |
|
C2 |
C1 |
H7 |
111.018 |
|
C2 |
C1 |
H8 |
111.018 |
|
Br3 |
C2 |
H4 |
106.335 |
|
Br3 |
C2 |
H5 |
106.335 |
|
H4 |
C2 |
H5 |
108.730 |
|
H6 |
C1 |
H7 |
108.447 |
|
H6 |
C1 |
H8 |
108.447 |
|
H7 |
C1 |
H8 |
108.343 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.