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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/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5711 |
-2.0384 |
0.0000 |
|
-1.9924 |
-0.7151 |
0.0000 |
| C2 |
0.5947 |
-1.0762 |
0.0000 |
|
-1.1159 |
0.5164 |
0.0000 |
| Br3 |
0.0000 |
0.7978 |
0.0000 |
|
0.7958 |
0.0569 |
0.0000 |
| H4 |
1.2241 |
-1.1758 |
0.8940 |
|
-1.2601 |
1.1371 |
0.8940 |
| H5 |
1.2241 |
-1.1758 |
-0.8940 |
|
-1.2601 |
1.1371 |
-0.8940 |
| H6 |
-0.1878 |
-3.0732 |
0.0000 |
|
-3.0520 |
-0.4066 |
0.0000 |
| H7 |
-1.2011 |
-1.9061 |
0.8918 |
|
-1.8156 |
-1.3340 |
0.8918 |
| H8 |
-1.2011 |
-1.9061 |
-0.8918 |
|
-1.8156 |
-1.3340 |
-0.8918 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5116 |
2.8931 |
2.1832 |
2.1832 |
1.1035 |
1.0998 |
1.0998 |
| C2 |
1.5116 |
| 1.9662 |
1.0978 |
1.0978 |
2.1448 |
2.1700 |
2.1700 |
| Br3 |
2.8931 |
1.9662 |
| 2.4885 |
2.4885 |
3.8756 |
3.0902 |
3.0902 |
| H4 |
2.1832 |
1.0978 |
2.4885 |
| 1.7879 |
2.5284 |
2.5328 |
3.0990 |
| H5 |
2.1832 |
1.0978 |
2.4885 |
1.7879 |
| 2.5284 |
3.0990 |
2.5328 |
| H6 |
1.1035 |
2.1448 |
3.8756 |
2.5284 |
2.5284 |
| 1.7844 |
1.7844 |
| H7 |
1.0998 |
2.1700 |
3.0902 |
2.5328 |
3.0990 |
1.7844 |
| 1.7836 |
| H8 |
1.0998 |
2.1700 |
3.0902 |
3.0990 |
2.5328 |
1.7844 |
1.7836 |
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Maximum atom distance is 3.8756Å
between atoms Br3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br3 |
111.925 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
112.611 |
|
C1 |
C2 |
H5 |
112.611 |
|
C2 |
C1 |
H6 |
109.206 |
|
C2 |
C1 |
H7 |
111.422 |
|
C2 |
C1 |
H8 |
111.422 |
|
Br3 |
C2 |
H4 |
105.061 |
|
Br3 |
C2 |
H5 |
105.061 |
|
H4 |
C2 |
H5 |
109.034 |
|
H6 |
C1 |
H7 |
108.163 |
|
H6 |
C1 |
H8 |
108.163 |
|
H7 |
C1 |
H8 |
108.357 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.