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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
B2PLYP=FULL/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5850 |
-2.0316 |
0.0000 |
|
-1.9849 |
-0.7278 |
0.0000 |
| C2 |
0.6143 |
-1.0805 |
0.0000 |
|
-1.1214 |
0.5360 |
0.0000 |
| Br3 |
0.0000 |
0.7963 |
0.0000 |
|
0.7943 |
0.0566 |
0.0000 |
| H4 |
1.2282 |
-1.1942 |
0.8916 |
|
-1.2785 |
1.1403 |
0.8916 |
| H5 |
1.2282 |
-1.1942 |
-0.8916 |
|
-1.2785 |
1.1403 |
-0.8916 |
| H6 |
-0.2312 |
-3.0683 |
0.0000 |
|
-3.0441 |
-0.4486 |
0.0000 |
| H7 |
-1.2006 |
-1.8699 |
0.8867 |
|
-1.7799 |
-1.3304 |
0.8867 |
| H8 |
-1.2006 |
-1.8699 |
-0.8867 |
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-1.7799 |
-1.3304 |
-0.8867 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5306 |
2.8877 |
2.1872 |
2.1872 |
1.0953 |
1.0915 |
1.0915 |
| C2 |
1.5306 |
| 1.9748 |
1.0885 |
1.0885 |
2.1601 |
2.1687 |
2.1687 |
| Br3 |
2.8877 |
1.9748 |
| 2.5031 |
2.5031 |
3.8714 |
3.0555 |
3.0555 |
| H4 |
2.1872 |
1.0885 |
2.5031 |
| 1.7832 |
2.5371 |
2.5211 |
3.0851 |
| H5 |
2.1872 |
1.0885 |
2.5031 |
1.7832 |
| 2.5371 |
3.0851 |
2.5211 |
| H6 |
1.0953 |
2.1601 |
3.8714 |
2.5371 |
2.5371 |
| 1.7782 |
1.7782 |
| H7 |
1.0915 |
2.1687 |
3.0555 |
2.5211 |
3.0851 |
1.7782 |
| 1.7733 |
| H8 |
1.0915 |
2.1687 |
3.0555 |
3.0851 |
2.5211 |
1.7782 |
1.7733 |
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Maximum atom distance is 3.8714Å
between atoms Br3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br3 |
110.292 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
112.148 |
|
C1 |
C2 |
H5 |
112.148 |
|
C2 |
C1 |
H6 |
109.576 |
|
C2 |
C1 |
H7 |
110.481 |
|
C2 |
C1 |
H8 |
110.481 |
|
Br3 |
C2 |
H4 |
105.947 |
|
Br3 |
C2 |
H5 |
105.947 |
|
H4 |
C2 |
H5 |
109.996 |
|
H6 |
C1 |
H7 |
108.806 |
|
H6 |
C1 |
H8 |
108.806 |
|
H7 |
C1 |
H8 |
108.650 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.