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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
B3PW91/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5743 |
-2.0312 |
0.0000 |
|
-1.9842 |
-0.7203 |
0.0000 |
| C2 |
0.6006 |
-1.0769 |
0.0000 |
|
-1.1177 |
0.5208 |
0.0000 |
| Br3 |
0.0000 |
0.7957 |
0.0000 |
|
0.7936 |
0.0578 |
0.0000 |
| H4 |
1.2224 |
-1.1786 |
0.8903 |
|
-1.2643 |
1.1336 |
0.8903 |
| H5 |
1.2224 |
-1.1786 |
-0.8903 |
|
-1.2643 |
1.1336 |
-0.8903 |
| H6 |
-0.2053 |
-3.0651 |
0.0000 |
|
-3.0421 |
-0.4273 |
0.0000 |
| H7 |
-1.1986 |
-1.8885 |
0.8869 |
|
-1.7965 |
-1.3325 |
0.8869 |
| H8 |
-1.1986 |
-1.8885 |
-0.8869 |
|
-1.7965 |
-1.3325 |
-0.8869 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5137 |
2.8847 |
2.1790 |
2.1790 |
1.0978 |
1.0939 |
1.0939 |
| C2 |
1.5137 |
| 1.9665 |
1.0907 |
1.0907 |
2.1453 |
2.1638 |
2.1638 |
| Br3 |
2.8847 |
1.9665 |
| 2.4869 |
2.4869 |
3.8662 |
3.0705 |
3.0705 |
| H4 |
2.1790 |
1.0907 |
2.4869 |
| 1.7806 |
2.5278 |
2.5229 |
3.0860 |
| H5 |
2.1790 |
1.0907 |
2.4869 |
1.7806 |
| 2.5278 |
3.0860 |
2.5229 |
| H6 |
1.0978 |
2.1453 |
3.8662 |
2.5278 |
2.5278 |
| 1.7769 |
1.7769 |
| H7 |
1.0939 |
2.1638 |
3.0705 |
2.5229 |
3.0860 |
1.7769 |
| 1.7738 |
| H8 |
1.0939 |
2.1638 |
3.0705 |
3.0860 |
2.5229 |
1.7769 |
1.7738 |
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Maximum atom distance is 3.8662Å
between atoms Br3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br3 |
111.302 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
112.567 |
|
C1 |
C2 |
H5 |
112.567 |
|
C2 |
C1 |
H6 |
109.439 |
|
C2 |
C1 |
H7 |
111.142 |
|
C2 |
C1 |
H8 |
111.142 |
|
Br3 |
C2 |
H4 |
105.241 |
|
Br3 |
C2 |
H5 |
105.241 |
|
H4 |
C2 |
H5 |
109.425 |
|
H6 |
C1 |
H7 |
108.344 |
|
H6 |
C1 |
H8 |
108.344 |
|
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.