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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
MP2/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5858 |
-2.0556 |
0.0000 |
|
-2.0078 |
-0.7332 |
0.0000 |
| C2 |
0.6171 |
-1.1132 |
0.0000 |
|
-1.1550 |
0.5348 |
0.0000 |
| Br3 |
0.0000 |
0.8097 |
0.0000 |
|
0.8075 |
0.0587 |
0.0000 |
| H4 |
1.2337 |
-1.2160 |
0.8958 |
|
-1.3022 |
1.1423 |
0.8958 |
| H5 |
1.2337 |
-1.2160 |
-0.8958 |
|
-1.3022 |
1.1423 |
-0.8958 |
| H6 |
-0.2377 |
-3.0992 |
0.0000 |
|
-3.0738 |
-0.4617 |
0.0000 |
| H7 |
-1.2087 |
-1.8968 |
0.8887 |
|
-1.8042 |
-1.3430 |
0.8887 |
| H8 |
-1.2087 |
-1.8968 |
-0.8887 |
|
-1.8042 |
-1.3430 |
-0.8887 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5280 |
2.9245 |
2.1949 |
2.1949 |
1.1001 |
1.0969 |
1.0969 |
| C2 |
1.5280 |
| 2.0194 |
1.0923 |
1.0923 |
2.1621 |
2.1765 |
2.1765 |
| Br3 |
2.9245 |
2.0194 |
| 2.5353 |
2.5353 |
3.9161 |
3.0944 |
3.0944 |
| H4 |
2.1949 |
1.0923 |
2.5353 |
| 1.7916 |
2.5522 |
2.5355 |
3.1005 |
| H5 |
2.1949 |
1.0923 |
2.5353 |
1.7916 |
| 2.5522 |
3.1005 |
2.5355 |
| H6 |
1.1001 |
2.1621 |
3.9161 |
2.5522 |
2.5522 |
| 1.7829 |
1.7829 |
| H7 |
1.0969 |
2.1765 |
3.0944 |
2.5355 |
3.1005 |
1.7829 |
| 1.7775 |
| H8 |
1.0969 |
2.1765 |
3.0944 |
3.1005 |
2.5355 |
1.7829 |
1.7775 |
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Maximum atom distance is 3.9161Å
between atoms Br3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br3 |
110.286 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
112.723 |
|
C1 |
C2 |
H5 |
112.723 |
|
C2 |
C1 |
H6 |
109.634 |
|
C2 |
C1 |
H7 |
110.962 |
|
C2 |
C1 |
H8 |
110.962 |
|
Br3 |
C2 |
H4 |
105.194 |
|
Br3 |
C2 |
H5 |
105.194 |
|
H4 |
C2 |
H5 |
110.186 |
|
H6 |
C1 |
H7 |
108.486 |
|
H6 |
C1 |
H8 |
108.486 |
|
H7 |
C1 |
H8 |
108.238 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.