|
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
B3LYP/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5723 |
-2.0452 |
0.0000 |
|
-1.9998 |
-0.7151 |
0.0000 |
| C2 |
0.5975 |
-1.0857 |
0.0000 |
|
-1.1251 |
0.5194 |
0.0000 |
| Br3 |
0.0000 |
0.8012 |
0.0000 |
|
0.7992 |
0.0565 |
0.0000 |
| H4 |
1.2165 |
-1.1821 |
0.8865 |
|
-1.2649 |
1.1301 |
0.8865 |
| H5 |
1.2165 |
-1.1821 |
-0.8865 |
|
-1.2649 |
1.1301 |
-0.8865 |
| H6 |
-0.1941 |
-3.0712 |
0.0000 |
|
-3.0498 |
-0.4103 |
0.0000 |
| H7 |
-1.1950 |
-1.9113 |
0.8836 |
|
-1.8222 |
-1.3268 |
0.8836 |
| H8 |
-1.1950 |
-1.9113 |
-0.8836 |
|
-1.8222 |
-1.3268 |
-0.8836 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5130 |
2.9034 |
2.1750 |
2.1750 |
1.0934 |
1.0892 |
1.0892 |
| C2 |
1.5130 |
| 1.9793 |
1.0855 |
1.0855 |
2.1375 |
2.1622 |
2.1622 |
| Br3 |
2.9034 |
1.9793 |
| 2.4898 |
2.4898 |
3.8773 |
3.0930 |
3.0930 |
| H4 |
2.1750 |
1.0855 |
2.4898 |
| 1.7730 |
2.5188 |
2.5193 |
3.0790 |
| H5 |
2.1750 |
1.0855 |
2.4898 |
1.7730 |
| 2.5188 |
3.0790 |
2.5193 |
| H6 |
1.0934 |
2.1375 |
3.8773 |
2.5188 |
2.5188 |
| 1.7686 |
1.7686 |
| H7 |
1.0892 |
2.1622 |
3.0930 |
2.5193 |
3.0790 |
1.7686 |
| 1.7671 |
| H8 |
1.0892 |
2.1622 |
3.0930 |
3.0790 |
2.5193 |
1.7686 |
1.7671 |
|
Maximum atom distance is 3.8773Å
between atoms Br3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br3 |
111.791 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
112.617 |
|
C1 |
C2 |
H5 |
112.617 |
|
C2 |
C1 |
H6 |
109.126 |
|
C2 |
C1 |
H7 |
111.346 |
|
C2 |
C1 |
H8 |
111.346 |
|
Br3 |
C2 |
H4 |
104.879 |
|
Br3 |
C2 |
H5 |
104.879 |
|
H4 |
C2 |
H5 |
109.505 |
|
H6 |
C1 |
H7 |
108.248 |
|
H6 |
C1 |
H8 |
108.248 |
|
H7 |
C1 |
H8 |
108.428 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.