|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C2H5Br (Ethyl bromide)
1A' CS
1910171554
InChI=1S/C2H5Br/c1-2-3/h2H2,1H3 INChIKey=RDHPKYGYEGBMSE-UHFFFAOYSA-N
B1B95/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5732 |
-2.0190 |
0.0000 |
|
-2.0555 |
-0.4241 |
0.0000 |
| C2 |
0.5996 |
-1.0687 |
0.0000 |
|
-1.0220 |
0.6761 |
0.0000 |
| Br3 |
0.0000 |
0.7906 |
0.0000 |
|
0.7885 |
-0.0578 |
0.0000 |
| H4 |
1.2204 |
-1.1733 |
0.8874 |
|
-1.0810 |
1.3029 |
0.8874 |
| H5 |
1.2204 |
-1.1733 |
-0.8874 |
|
-1.0810 |
1.3029 |
-0.8874 |
| H6 |
-0.2081 |
-3.0510 |
0.0000 |
|
-3.0580 |
0.0155 |
0.0000 |
| H7 |
-1.1956 |
-1.8738 |
0.8844 |
|
-1.9562 |
-1.0554 |
0.8844 |
| H8 |
-1.1956 |
-1.8738 |
-0.8844 |
|
-1.9562 |
-1.0554 |
-0.8844 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5095 |
2.8675 |
2.1725 |
2.1725 |
1.0946 |
1.0911 |
1.0911 |
| C2 |
1.5095 |
| 1.9536 |
1.0881 |
1.0881 |
2.1405 |
2.1571 |
2.1571 |
| Br3 |
2.8675 |
1.9536 |
| 2.4767 |
2.4767 |
3.8472 |
3.0513 |
3.0513 |
| H4 |
2.1725 |
1.0881 |
2.4767 |
| 1.7749 |
2.5206 |
2.5155 |
3.0769 |
| H5 |
2.1725 |
1.0881 |
2.4767 |
1.7749 |
| 2.5206 |
3.0769 |
2.5155 |
| H6 |
1.0946 |
2.1405 |
3.8472 |
2.5206 |
2.5206 |
| 1.7729 |
1.7729 |
| H7 |
1.0911 |
2.1571 |
3.0513 |
2.5155 |
3.0769 |
1.7729 |
| 1.7688 |
| H8 |
1.0911 |
2.1571 |
3.0513 |
3.0769 |
2.5155 |
1.7729 |
1.7688 |
|
Maximum atom distance is 3.8472Å
between atoms Br3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br3 |
111.146 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
112.503 |
|
C1 |
C2 |
H5 |
112.503 |
|
C2 |
C1 |
H6 |
109.534 |
|
C2 |
C1 |
H7 |
111.062 |
|
C2 |
C1 |
H8 |
111.062 |
|
Br3 |
C2 |
H4 |
105.466 |
|
Br3 |
C2 |
H5 |
105.466 |
|
H4 |
C2 |
H5 |
109.292 |
|
H6 |
C1 |
H7 |
108.405 |
|
H6 |
C1 |
H8 |
108.405 |
|
H7 |
C1 |
H8 |
108.294 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.