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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
LSDA/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5673 |
-2.0104 |
0.0000 |
|
-1.9646 |
-0.7099 |
0.0000 |
| C2 |
0.5923 |
-1.0623 |
0.0000 |
|
-1.1020 |
0.5146 |
0.0000 |
| Br3 |
0.0000 |
0.7877 |
0.0000 |
|
0.7857 |
0.0564 |
0.0000 |
| H4 |
1.2234 |
-1.1695 |
0.8952 |
|
-1.2541 |
1.1365 |
0.8952 |
| H5 |
1.2234 |
-1.1695 |
-0.8952 |
|
-1.2541 |
1.1365 |
-0.8952 |
| H6 |
-0.1966 |
-3.0516 |
0.0000 |
|
-3.0297 |
-0.4147 |
0.0000 |
| H7 |
-1.1999 |
-1.8718 |
0.8919 |
|
-1.7810 |
-1.3309 |
0.8919 |
| H8 |
-1.1999 |
-1.8718 |
-0.8919 |
|
-1.7810 |
-1.3309 |
-0.8919 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4978 |
2.8550 |
2.1715 |
2.1715 |
1.1053 |
1.1022 |
1.1022 |
| C2 |
1.4978 |
| 1.9425 |
1.1005 |
1.1005 |
2.1400 |
2.1593 |
2.1593 |
| Br3 |
2.8550 |
1.9425 |
| 2.4756 |
2.4756 |
3.8444 |
3.0510 |
3.0510 |
| H4 |
2.1715 |
1.1005 |
2.4756 |
| 1.7904 |
2.5220 |
2.5230 |
3.0918 |
| H5 |
2.1715 |
1.1005 |
2.4756 |
1.7904 |
| 2.5220 |
3.0918 |
2.5230 |
| H6 |
1.1053 |
2.1400 |
3.8444 |
2.5220 |
2.5220 |
| 1.7872 |
1.7872 |
| H7 |
1.1022 |
2.1593 |
3.0510 |
2.5230 |
3.0918 |
1.7872 |
| 1.7838 |
| H8 |
1.1022 |
2.1593 |
3.0510 |
3.0918 |
2.5230 |
1.7872 |
1.7838 |
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Maximum atom distance is 3.8444Å
between atoms Br3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br3 |
111.517 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
112.482 |
|
C1 |
C2 |
H5 |
112.482 |
|
C2 |
C1 |
H6 |
109.673 |
|
C2 |
C1 |
H7 |
111.392 |
|
C2 |
C1 |
H8 |
111.392 |
|
Br3 |
C2 |
H4 |
105.519 |
|
Br3 |
C2 |
H5 |
105.519 |
|
H4 |
C2 |
H5 |
108.859 |
|
H6 |
C1 |
H7 |
108.114 |
|
H6 |
C1 |
H8 |
108.114 |
|
H7 |
C1 |
H8 |
108.037 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.