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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
PBEPBE/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5739 |
-2.0485 |
0.0000 |
|
-2.0026 |
-0.7178 |
0.0000 |
| C2 |
0.5978 |
-1.0856 |
0.0000 |
|
-1.1252 |
0.5193 |
0.0000 |
| Br3 |
0.0000 |
0.8026 |
0.0000 |
|
0.8006 |
0.0570 |
0.0000 |
| H4 |
1.2316 |
-1.1836 |
0.9009 |
|
-1.2681 |
1.1445 |
0.9009 |
| H5 |
1.2316 |
-1.1836 |
-0.9009 |
|
-1.2681 |
1.1445 |
-0.9009 |
| H6 |
-0.1902 |
-3.0917 |
0.0000 |
|
-3.0704 |
-0.4091 |
0.0000 |
| H7 |
-1.2084 |
-1.9144 |
0.8978 |
|
-1.8239 |
-1.3412 |
0.8978 |
| H8 |
-1.2084 |
-1.9144 |
-0.8978 |
|
-1.8239 |
-1.3412 |
-0.8978 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5166 |
2.9083 |
2.1953 |
2.1953 |
1.1115 |
1.1075 |
1.1075 |
| C2 |
1.5166 |
| 1.9806 |
1.1059 |
1.1059 |
2.1554 |
2.1807 |
2.1807 |
| Br3 |
2.9083 |
1.9806 |
| 2.5048 |
2.5048 |
3.8990 |
3.1063 |
3.1063 |
| H4 |
2.1953 |
1.1059 |
2.5048 |
| 1.8017 |
2.5444 |
2.5471 |
3.1182 |
| H5 |
2.1953 |
1.1059 |
2.5048 |
1.8017 |
| 2.5444 |
3.1182 |
2.5471 |
| H6 |
1.1115 |
2.1554 |
3.8990 |
2.5444 |
2.5444 |
| 1.7969 |
1.7969 |
| H7 |
1.1075 |
2.1807 |
3.1063 |
2.5471 |
3.1182 |
1.7969 |
| 1.7956 |
| H8 |
1.1075 |
2.1807 |
3.1063 |
3.1182 |
2.5471 |
1.7969 |
1.7956 |
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Maximum atom distance is 3.8990Å
between atoms Br3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br3 |
111.848 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
112.736 |
|
C1 |
C2 |
H5 |
112.736 |
|
C2 |
C1 |
H6 |
109.224 |
|
C2 |
C1 |
H7 |
111.454 |
|
C2 |
C1 |
H8 |
111.454 |
|
Br3 |
C2 |
H4 |
104.925 |
|
Br3 |
C2 |
H5 |
104.925 |
|
H4 |
C2 |
H5 |
109.100 |
|
H6 |
C1 |
H7 |
108.142 |
|
H6 |
C1 |
H8 |
108.142 |
|
H7 |
C1 |
H8 |
108.314 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.