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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
B3LYP/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5763 |
-2.0441 |
0.0000 |
|
-1.9976 |
-0.7212 |
0.0000 |
| C2 |
0.6031 |
-1.0894 |
0.0000 |
|
-1.1298 |
0.5235 |
0.0000 |
| Br3 |
0.0000 |
0.8017 |
0.0000 |
|
0.7996 |
0.0574 |
0.0000 |
| H4 |
1.2240 |
-1.1884 |
0.8905 |
|
-1.2730 |
1.1358 |
0.8905 |
| H5 |
1.2240 |
-1.1884 |
-0.8905 |
|
-1.2730 |
1.1358 |
-0.8905 |
| H6 |
-0.2079 |
-3.0785 |
0.0000 |
|
-3.0557 |
-0.4278 |
0.0000 |
| H7 |
-1.2005 |
-1.9011 |
0.8868 |
|
-1.8103 |
-1.3335 |
0.8868 |
| H8 |
-1.2005 |
-1.9011 |
-0.8868 |
|
-1.8103 |
-1.3335 |
-0.8868 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5174 |
2.9036 |
2.1832 |
2.1832 |
1.0981 |
1.0938 |
1.0938 |
| C2 |
1.5174 |
| 1.9850 |
1.0901 |
1.0901 |
2.1480 |
2.1675 |
2.1675 |
| Br3 |
2.9036 |
1.9850 |
| 2.5003 |
2.5003 |
3.8858 |
3.0875 |
3.0875 |
| H4 |
2.1832 |
1.0901 |
2.5003 |
| 1.7809 |
2.5330 |
2.5271 |
3.0895 |
| H5 |
2.1832 |
1.0901 |
2.5003 |
1.7809 |
| 2.5330 |
3.0895 |
2.5271 |
| H6 |
1.0981 |
2.1480 |
3.8858 |
2.5330 |
2.5330 |
| 1.7771 |
1.7771 |
| H7 |
1.0938 |
2.1675 |
3.0875 |
2.5271 |
3.0895 |
1.7771 |
| 1.7737 |
| H8 |
1.0938 |
2.1675 |
3.0875 |
3.0895 |
2.5271 |
1.7771 |
1.7737 |
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Maximum atom distance is 3.8858Å
between atoms Br3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br3 |
111.300 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
112.684 |
|
C1 |
C2 |
H5 |
112.684 |
|
C2 |
C1 |
H6 |
109.381 |
|
C2 |
C1 |
H7 |
111.179 |
|
C2 |
C1 |
H8 |
111.179 |
|
Br3 |
C2 |
H4 |
105.043 |
|
Br3 |
C2 |
H5 |
105.043 |
|
H4 |
C2 |
H5 |
109.548 |
|
H6 |
C1 |
H7 |
108.337 |
|
H6 |
C1 |
H8 |
108.337 |
|
H7 |
C1 |
H8 |
108.339 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.