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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
PBE1PBE/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5820 |
-2.0149 |
0.0000 |
|
-2.0524 |
-0.4318 |
0.0000 |
| C2 |
0.6112 |
-1.0687 |
0.0000 |
|
-1.0207 |
0.6883 |
0.0000 |
| Br3 |
0.0000 |
0.7896 |
0.0000 |
|
0.7874 |
-0.0582 |
0.0000 |
| H4 |
1.2277 |
-1.1860 |
0.8932 |
|
-1.0922 |
1.3119 |
0.8932 |
| H5 |
1.2277 |
-1.1860 |
-0.8932 |
|
-1.0922 |
1.3119 |
-0.8932 |
| H6 |
-0.2304 |
-3.0549 |
0.0000 |
|
-3.0636 |
-0.0044 |
0.0000 |
| H7 |
-1.2000 |
-1.8533 |
0.8883 |
|
-1.9368 |
-1.0600 |
0.8883 |
| H8 |
-1.2000 |
-1.8533 |
-0.8883 |
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-1.9368 |
-1.0600 |
-0.8883 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5229 |
2.8643 |
2.1818 |
2.1818 |
1.0978 |
1.0941 |
1.0941 |
| C2 |
1.5229 |
| 1.9562 |
1.0916 |
1.0916 |
2.1572 |
2.1645 |
2.1645 |
| Br3 |
2.8643 |
1.9562 |
| 2.4916 |
2.4916 |
3.8514 |
3.0355 |
3.0355 |
| H4 |
2.1818 |
1.0916 |
2.4916 |
| 1.7863 |
2.5331 |
2.5178 |
3.0843 |
| H5 |
2.1818 |
1.0916 |
2.4916 |
1.7863 |
| 2.5331 |
3.0843 |
2.5178 |
| H6 |
1.0978 |
2.1572 |
3.8514 |
2.5331 |
2.5331 |
| 1.7813 |
1.7813 |
| H7 |
1.0941 |
2.1645 |
3.0355 |
2.5178 |
3.0843 |
1.7813 |
| 1.7766 |
| H8 |
1.0941 |
2.1645 |
3.0355 |
3.0843 |
2.5178 |
1.7813 |
1.7766 |
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Maximum atom distance is 3.8514Å
between atoms Br3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br3 |
110.212 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
112.071 |
|
C1 |
C2 |
H5 |
112.071 |
|
C2 |
C1 |
H6 |
109.736 |
|
C2 |
C1 |
H7 |
110.532 |
|
C2 |
C1 |
H8 |
110.532 |
|
Br3 |
C2 |
H4 |
106.174 |
|
Br3 |
C2 |
H5 |
106.174 |
|
H4 |
C2 |
H5 |
109.807 |
|
H6 |
C1 |
H7 |
108.714 |
|
H6 |
C1 |
H8 |
108.714 |
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H7 |
C1 |
H8 |
108.564 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.