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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
MP2=FULL/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5737 |
-2.0209 |
0.0000 |
|
-1.9721 |
-0.7239 |
0.0000 |
| C2 |
0.5994 |
-1.0614 |
0.0000 |
|
-1.1034 |
0.5180 |
0.0000 |
| Br3 |
0.0000 |
0.7900 |
0.0000 |
|
0.7878 |
0.0593 |
0.0000 |
| H4 |
1.2195 |
-1.1774 |
0.8883 |
|
-1.2657 |
1.1276 |
0.8883 |
| H5 |
1.2195 |
-1.1774 |
-0.8883 |
|
-1.2657 |
1.1276 |
-0.8883 |
| H6 |
-0.2015 |
-3.0506 |
0.0000 |
|
-3.0269 |
-0.4299 |
0.0000 |
| H7 |
-1.1958 |
-1.8761 |
0.8852 |
|
-1.7810 |
-1.3333 |
0.8852 |
| H8 |
-1.1958 |
-1.8761 |
-0.8852 |
|
-1.7810 |
-1.3333 |
-0.8852 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5156 |
2.8689 |
2.1717 |
2.1717 |
1.0949 |
1.0916 |
1.0916 |
| C2 |
1.5156 |
| 1.9460 |
1.0895 |
1.0895 |
2.1444 |
2.1610 |
2.1610 |
| Br3 |
2.8689 |
1.9460 |
| 2.4793 |
2.4793 |
3.8459 |
3.0531 |
3.0531 |
| H4 |
2.1717 |
1.0895 |
2.4793 |
| 1.7766 |
2.5134 |
2.5143 |
3.0768 |
| H5 |
2.1717 |
1.0895 |
2.4793 |
1.7766 |
| 2.5134 |
3.0768 |
2.5143 |
| H6 |
1.0949 |
2.1444 |
3.8459 |
2.5134 |
2.5134 |
| 1.7753 |
1.7753 |
| H7 |
1.0916 |
2.1610 |
3.0531 |
2.5143 |
3.0768 |
1.7753 |
| 1.7704 |
| H8 |
1.0916 |
2.1610 |
3.0531 |
3.0768 |
2.5143 |
1.7753 |
1.7704 |
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Maximum atom distance is 3.8459Å
between atoms Br3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br3 |
111.341 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
111.906 |
|
C1 |
C2 |
H5 |
111.906 |
|
C2 |
C1 |
H6 |
109.404 |
|
C2 |
C1 |
H7 |
110.922 |
|
C2 |
C1 |
H8 |
110.922 |
|
Br3 |
C2 |
H4 |
106.061 |
|
Br3 |
C2 |
H5 |
106.061 |
|
H4 |
C2 |
H5 |
109.237 |
|
H6 |
C1 |
H7 |
108.574 |
|
H6 |
C1 |
H8 |
108.574 |
|
H7 |
C1 |
H8 |
108.380 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.