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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
CID/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5727 |
-2.0281 |
0.0000 |
|
-2.0647 |
-0.4223 |
0.0000 |
| C2 |
0.5981 |
-1.0655 |
0.0000 |
|
-1.0187 |
0.6747 |
0.0000 |
| Br3 |
0.0000 |
0.7929 |
0.0000 |
|
0.7908 |
-0.0582 |
0.0000 |
| H4 |
1.2177 |
-1.1778 |
0.8836 |
|
-1.0853 |
1.3008 |
0.8836 |
| H5 |
1.2177 |
-1.1778 |
-0.8836 |
|
-1.0853 |
1.3008 |
-0.8836 |
| H6 |
-0.1986 |
-3.0536 |
0.0000 |
|
-3.0599 |
0.0260 |
0.0000 |
| H7 |
-1.1947 |
-1.8903 |
0.8822 |
|
-1.9729 |
-1.0527 |
0.8822 |
| H8 |
-1.1947 |
-1.8903 |
-0.8822 |
|
-1.9729 |
-1.0527 |
-0.8822 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5157 |
2.8786 |
2.1700 |
2.1700 |
1.0915 |
1.0882 |
1.0882 |
| C2 |
1.5157 |
| 1.9523 |
1.0850 |
1.0850 |
2.1418 |
2.1616 |
2.1616 |
| Br3 |
2.8786 |
1.9523 |
| 2.4793 |
2.4793 |
3.8516 |
3.0668 |
3.0668 |
| H4 |
2.1700 |
1.0850 |
2.4793 |
| 1.7672 |
2.5110 |
2.5153 |
3.0732 |
| H5 |
2.1700 |
1.0850 |
2.4793 |
1.7672 |
| 2.5110 |
3.0732 |
2.5153 |
| H6 |
1.0915 |
2.1418 |
3.8516 |
2.5110 |
2.5110 |
| 1.7673 |
1.7673 |
| H7 |
1.0882 |
2.1616 |
3.0668 |
2.5153 |
3.0732 |
1.7673 |
| 1.7643 |
| H8 |
1.0882 |
2.1616 |
3.0668 |
3.0732 |
2.5153 |
1.7673 |
1.7643 |
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Maximum atom distance is 3.8516Å
between atoms Br3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br3 |
111.587 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
112.045 |
|
C1 |
C2 |
H5 |
112.045 |
|
C2 |
C1 |
H6 |
109.388 |
|
C2 |
C1 |
H7 |
111.167 |
|
C2 |
C1 |
H8 |
111.167 |
|
Br3 |
C2 |
H4 |
105.871 |
|
Br3 |
C2 |
H5 |
105.871 |
|
H4 |
C2 |
H5 |
109.053 |
|
H6 |
C1 |
H7 |
108.351 |
|
H6 |
C1 |
H8 |
108.351 |
|
H7 |
C1 |
H8 |
108.329 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.