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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
B97D3/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5789 |
-2.0465 |
0.0000 |
|
-2.0001 |
-0.7232 |
0.0000 |
| C2 |
0.6060 |
-1.0960 |
0.0000 |
|
-1.1364 |
0.5264 |
0.0000 |
| Br3 |
0.0000 |
0.8036 |
0.0000 |
|
0.8016 |
0.0573 |
0.0000 |
| H4 |
1.2285 |
-1.1930 |
0.8951 |
|
-1.2775 |
1.1403 |
0.8951 |
| H5 |
1.2285 |
-1.1930 |
-0.8951 |
|
-1.2775 |
1.1403 |
-0.8951 |
| H6 |
-0.2120 |
-3.0861 |
0.0000 |
|
-3.0631 |
-0.4313 |
0.0000 |
| H7 |
-1.2039 |
-1.8996 |
0.8905 |
|
-1.8089 |
-1.3362 |
0.8905 |
| H8 |
-1.2039 |
-1.8996 |
-0.8905 |
|
-1.8089 |
-1.3362 |
-0.8905 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5190 |
2.9083 |
2.1900 |
2.1900 |
1.1024 |
1.0978 |
1.0978 |
| C2 |
1.5190 |
| 1.9940 |
1.0946 |
1.0946 |
2.1516 |
2.1712 |
2.1712 |
| Br3 |
2.9083 |
1.9940 |
| 2.5093 |
2.5093 |
3.8954 |
3.0902 |
3.0902 |
| H4 |
2.1900 |
1.0946 |
2.5093 |
| 1.7902 |
2.5416 |
2.5329 |
3.0990 |
| H5 |
2.1900 |
1.0946 |
2.5093 |
1.7902 |
| 2.5416 |
3.0990 |
2.5329 |
| H6 |
1.1024 |
2.1516 |
3.8954 |
2.5416 |
2.5416 |
| 1.7845 |
1.7845 |
| H7 |
1.0978 |
2.1712 |
3.0902 |
2.5329 |
3.0990 |
1.7845 |
| 1.7809 |
| H8 |
1.0978 |
2.1712 |
3.0902 |
3.0990 |
2.5329 |
1.7845 |
1.7809 |
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Maximum atom distance is 3.8954Å
between atoms Br3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br3 |
111.044 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
112.841 |
|
C1 |
C2 |
H5 |
112.841 |
|
C2 |
C1 |
H6 |
109.296 |
|
C2 |
C1 |
H7 |
111.120 |
|
C2 |
C1 |
H8 |
111.120 |
|
Br3 |
C2 |
H4 |
104.906 |
|
Br3 |
C2 |
H5 |
104.906 |
|
H4 |
C2 |
H5 |
109.722 |
|
H6 |
C1 |
H7 |
108.406 |
|
H6 |
C1 |
H8 |
108.406 |
|
H7 |
C1 |
H8 |
108.413 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.