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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
BLYP/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5804 |
-2.0652 |
0.0000 |
|
-2.0205 |
-0.7207 |
0.0000 |
| C2 |
0.6076 |
-1.1087 |
0.0000 |
|
-1.1478 |
0.5301 |
0.0000 |
| Br3 |
0.0000 |
0.8112 |
0.0000 |
|
0.8093 |
0.0557 |
0.0000 |
| H4 |
1.2315 |
-1.1996 |
0.8971 |
|
-1.2813 |
1.1463 |
0.8971 |
| H5 |
1.2315 |
-1.1996 |
-0.8971 |
|
-1.2813 |
1.1463 |
-0.8971 |
| H6 |
-0.2110 |
-3.1061 |
0.0000 |
|
-3.0843 |
-0.4237 |
0.0000 |
| H7 |
-1.2078 |
-1.9224 |
0.8917 |
|
-1.8350 |
-1.3369 |
0.8917 |
| H8 |
-1.2078 |
-1.9224 |
-0.8917 |
|
-1.8350 |
-1.3369 |
-0.8917 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5252 |
2.9344 |
2.1993 |
2.1993 |
1.1045 |
1.0997 |
1.0997 |
| C2 |
1.5252 |
| 2.0138 |
1.0965 |
1.0965 |
2.1587 |
2.1802 |
2.1802 |
| Br3 |
2.9344 |
2.0138 |
| 2.5229 |
2.5229 |
3.9230 |
3.1188 |
3.1188 |
| H4 |
2.1993 |
1.0965 |
2.5229 |
| 1.7942 |
2.5536 |
2.5442 |
3.1101 |
| H5 |
2.1993 |
1.0965 |
2.5229 |
1.7942 |
| 2.5536 |
3.1101 |
2.5442 |
| H6 |
1.1045 |
2.1587 |
3.9230 |
2.5536 |
2.5536 |
| 1.7860 |
1.7860 |
| H7 |
1.0997 |
2.1802 |
3.1188 |
2.5442 |
3.1101 |
1.7860 |
| 1.7835 |
| H8 |
1.0997 |
2.1802 |
3.1188 |
3.1101 |
2.5442 |
1.7860 |
1.7835 |
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Maximum atom distance is 3.9230Å
between atoms Br3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br3 |
111.274 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
113.032 |
|
C1 |
C2 |
H5 |
113.032 |
|
C2 |
C1 |
H6 |
109.302 |
|
C2 |
C1 |
H7 |
111.287 |
|
C2 |
C1 |
H8 |
111.287 |
|
Br3 |
C2 |
H4 |
104.518 |
|
Br3 |
C2 |
H5 |
104.518 |
|
H4 |
C2 |
H5 |
109.802 |
|
H6 |
C1 |
H7 |
108.248 |
|
H6 |
C1 |
H8 |
108.248 |
|
H7 |
C1 |
H8 |
108.371 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.