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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
mPW1PW91/daug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5721 |
-2.0298 |
0.0000 |
|
-1.9836 |
-0.7159 |
0.0000 |
| C2 |
0.5964 |
-1.0733 |
0.0000 |
|
-1.1132 |
0.5181 |
0.0000 |
| Br3 |
0.0000 |
0.7948 |
0.0000 |
|
0.7928 |
0.0569 |
0.0000 |
| H4 |
1.2201 |
-1.1762 |
0.8918 |
|
-1.2605 |
1.1328 |
0.8918 |
| H5 |
1.2201 |
-1.1762 |
-0.8918 |
|
-1.2605 |
1.1328 |
-0.8918 |
| H6 |
-0.1919 |
-3.0610 |
0.0000 |
|
-3.0395 |
-0.4105 |
0.0000 |
| H7 |
-1.1970 |
-1.8931 |
0.8890 |
|
-1.8026 |
-1.3295 |
0.8890 |
| H8 |
-1.1970 |
-1.8931 |
-0.8890 |
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-1.8026 |
-1.3295 |
-0.8890 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5101 |
2.8819 |
2.1762 |
2.1762 |
1.0991 |
1.0952 |
1.0952 |
| C2 |
1.5101 |
| 1.9610 |
1.0931 |
1.0931 |
2.1384 |
2.1631 |
2.1631 |
| Br3 |
2.8819 |
1.9610 |
| 2.4837 |
2.4837 |
3.8606 |
3.0738 |
3.0738 |
| H4 |
2.1762 |
1.0931 |
2.4837 |
| 1.7836 |
2.5183 |
2.5212 |
3.0867 |
| H5 |
2.1762 |
1.0931 |
2.4837 |
1.7836 |
| 2.5183 |
3.0867 |
2.5212 |
| H6 |
1.0991 |
2.1384 |
3.8606 |
2.5183 |
2.5183 |
| 1.7790 |
1.7790 |
| H7 |
1.0952 |
2.1631 |
3.0738 |
2.5212 |
3.0867 |
1.7790 |
| 1.7780 |
| H8 |
1.0952 |
2.1631 |
3.0738 |
3.0867 |
2.5212 |
1.7790 |
1.7780 |
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Maximum atom distance is 3.8606Å
between atoms Br3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br3 |
111.593 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
112.449 |
|
C1 |
C2 |
H5 |
112.449 |
|
C2 |
C1 |
H6 |
109.062 |
|
C2 |
C1 |
H7 |
111.252 |
|
C2 |
C1 |
H8 |
111.252 |
|
Br3 |
C2 |
H4 |
105.262 |
|
Br3 |
C2 |
H5 |
105.262 |
|
H4 |
C2 |
H5 |
109.345 |
|
H6 |
C1 |
H7 |
108.329 |
|
H6 |
C1 |
H8 |
108.329 |
|
H7 |
C1 |
H8 |
108.527 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.