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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
HF/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5714 |
-2.0337 |
0.0000 |
|
-1.9878 |
-0.7151 |
0.0000 |
| C2 |
0.5964 |
-1.0718 |
0.0000 |
|
-1.1117 |
0.5184 |
0.0000 |
| Br3 |
0.0000 |
0.7951 |
0.0000 |
|
0.7931 |
0.0568 |
0.0000 |
| H4 |
1.2096 |
-1.1730 |
0.8787 |
|
-1.2563 |
1.1227 |
0.8787 |
| H5 |
1.2096 |
-1.1730 |
-0.8787 |
|
-1.2563 |
1.1227 |
-0.8787 |
| H6 |
-0.1923 |
-3.0509 |
0.0000 |
|
-3.0294 |
-0.4096 |
0.0000 |
| H7 |
-1.1885 |
-1.8994 |
0.8777 |
|
-1.8097 |
-1.3211 |
0.8777 |
| H8 |
-1.1885 |
-1.8994 |
-0.8777 |
|
-1.8097 |
-1.3211 |
-0.8777 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5129 |
2.8860 |
2.1644 |
2.1644 |
1.0855 |
1.0813 |
1.0813 |
| C2 |
1.5129 |
| 1.9599 |
1.0763 |
1.0763 |
2.1304 |
2.1543 |
2.1543 |
| Br3 |
2.8860 |
1.9599 |
| 2.4715 |
2.4715 |
3.8508 |
3.0730 |
3.0730 |
| H4 |
2.1644 |
1.0763 |
2.4715 |
| 1.7574 |
2.5028 |
2.5057 |
3.0600 |
| H5 |
2.1644 |
1.0763 |
2.4715 |
1.7574 |
| 2.5028 |
3.0600 |
2.5057 |
| H6 |
1.0855 |
2.1304 |
3.8508 |
2.5028 |
2.5028 |
| 1.7575 |
1.7575 |
| H7 |
1.0813 |
2.1543 |
3.0730 |
2.5057 |
3.0600 |
1.7575 |
| 1.7554 |
| H8 |
1.0813 |
2.1543 |
3.0730 |
3.0600 |
2.5057 |
1.7575 |
1.7554 |
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Maximum atom distance is 3.8508Å
between atoms Br3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br3 |
111.763 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
112.333 |
|
C1 |
C2 |
H5 |
112.333 |
|
C2 |
C1 |
H6 |
109.042 |
|
C2 |
C1 |
H7 |
111.194 |
|
C2 |
C1 |
H8 |
111.194 |
|
Br3 |
C2 |
H4 |
105.241 |
|
Br3 |
C2 |
H5 |
105.241 |
|
H4 |
C2 |
H5 |
109.461 |
|
H6 |
C1 |
H7 |
108.405 |
|
H6 |
C1 |
H8 |
108.405 |
|
H7 |
C1 |
H8 |
108.519 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.