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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
B1B95/6-311+G(3df,2p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5701 |
-2.0187 |
0.0000 |
|
-2.0549 |
-0.4211 |
0.0000 |
| C2 |
0.5953 |
-1.0658 |
0.0000 |
|
-1.0195 |
0.6716 |
0.0000 |
| Br3 |
0.0000 |
0.7899 |
0.0000 |
|
0.7878 |
-0.0577 |
0.0000 |
| H4 |
1.2145 |
-1.1677 |
0.8837 |
|
-1.0759 |
1.2965 |
0.8837 |
| H5 |
1.2145 |
-1.1677 |
-0.8837 |
|
-1.0759 |
1.2965 |
-0.8837 |
| H6 |
-0.1986 |
-3.0439 |
0.0000 |
|
-3.0502 |
0.0243 |
0.0000 |
| H7 |
-1.1908 |
-1.8803 |
0.8812 |
|
-1.9623 |
-1.0502 |
0.8812 |
| H8 |
-1.1908 |
-1.8803 |
-0.8812 |
|
-1.9623 |
-1.0502 |
-0.8812 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5053 |
2.8659 |
2.1656 |
2.1656 |
1.0904 |
1.0867 |
1.0867 |
| C2 |
1.5053 |
| 1.9489 |
1.0838 |
1.0838 |
2.1314 |
2.1518 |
2.1518 |
| Br3 |
2.8659 |
1.9489 |
| 2.4674 |
2.4674 |
3.8389 |
3.0536 |
3.0536 |
| H4 |
2.1656 |
1.0838 |
2.4674 |
| 1.7674 |
2.5095 |
2.5086 |
3.0672 |
| H5 |
2.1656 |
1.0838 |
2.4674 |
1.7674 |
| 2.5095 |
3.0672 |
2.5086 |
| H6 |
1.0904 |
2.1314 |
3.8389 |
2.5095 |
2.5095 |
| 1.7649 |
1.7649 |
| H7 |
1.0867 |
2.1518 |
3.0536 |
2.5086 |
3.0672 |
1.7649 |
| 1.7624 |
| H8 |
1.0867 |
2.1518 |
3.0536 |
3.0672 |
2.5086 |
1.7649 |
1.7624 |
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Maximum atom distance is 3.8389Å
between atoms Br3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br3 |
111.486 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
112.504 |
|
C1 |
C2 |
H5 |
112.504 |
|
C2 |
C1 |
H6 |
109.355 |
|
C2 |
C1 |
H7 |
111.198 |
|
C2 |
C1 |
H8 |
111.198 |
|
Br3 |
C2 |
H4 |
105.310 |
|
Br3 |
C2 |
H5 |
105.310 |
|
H4 |
C2 |
H5 |
109.243 |
|
H6 |
C1 |
H7 |
108.317 |
|
H6 |
C1 |
H8 |
108.317 |
|
H7 |
C1 |
H8 |
108.366 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.