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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
QCISD/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5739 |
-2.0214 |
0.0000 |
|
-1.9748 |
-0.7180 |
0.0000 |
| C2 |
0.6000 |
-1.0641 |
0.0000 |
|
-1.1046 |
0.5218 |
0.0000 |
| Br3 |
0.0000 |
0.7904 |
0.0000 |
|
0.7883 |
0.0570 |
0.0000 |
| H4 |
1.2189 |
-1.1734 |
0.8849 |
|
-1.2581 |
1.1312 |
0.8849 |
| H5 |
1.2189 |
-1.1734 |
-0.8849 |
|
-1.2581 |
1.1312 |
-0.8849 |
| H6 |
-0.2057 |
-3.0494 |
0.0000 |
|
-3.0267 |
-0.4249 |
0.0000 |
| H7 |
-1.1946 |
-1.8773 |
0.8829 |
|
-1.7863 |
-1.3268 |
0.8829 |
| H8 |
-1.1946 |
-1.8773 |
-0.8829 |
|
-1.7863 |
-1.3268 |
-0.8829 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5148 |
2.8698 |
2.1717 |
2.1717 |
1.0920 |
1.0888 |
1.0888 |
| C2 |
1.5148 |
| 1.9492 |
1.0854 |
1.0854 |
2.1426 |
2.1591 |
2.1591 |
| Br3 |
2.8698 |
1.9492 |
| 2.4749 |
2.4749 |
3.8453 |
3.0534 |
3.0534 |
| H4 |
2.1717 |
1.0854 |
2.4749 |
| 1.7698 |
2.5164 |
2.5142 |
3.0734 |
| H5 |
2.1717 |
1.0854 |
2.4749 |
1.7698 |
| 2.5164 |
3.0734 |
2.5142 |
| H6 |
1.0920 |
2.1426 |
3.8453 |
2.5164 |
2.5164 |
| 1.7696 |
1.7696 |
| H7 |
1.0888 |
2.1591 |
3.0534 |
2.5142 |
3.0734 |
1.7696 |
| 1.7657 |
| H8 |
1.0888 |
2.1591 |
3.0534 |
3.0734 |
2.5142 |
1.7696 |
1.7657 |
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Maximum atom distance is 3.8453Å
between atoms Br3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br3 |
111.267 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
112.228 |
|
C1 |
C2 |
H5 |
112.228 |
|
C2 |
C1 |
H6 |
109.489 |
|
C2 |
C1 |
H7 |
110.990 |
|
C2 |
C1 |
H8 |
110.990 |
|
Br3 |
C2 |
H4 |
105.742 |
|
Br3 |
C2 |
H5 |
105.742 |
|
H4 |
C2 |
H5 |
109.235 |
|
H6 |
C1 |
H7 |
108.472 |
|
H6 |
C1 |
H8 |
108.472 |
|
H7 |
C1 |
H8 |
108.354 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.