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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 CH2BrCH2Cl (1-bromo-2-chloroethane)
1A' CS
1910171554
InChI=1S/C2H4BrCl/c3-1-2-4/h1-2H2 INChIKey=IBYHHJPAARCAIE-UHFFFAOYSA-N
mPW1PW91/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6522 |
0.0000 |
|
-0.1711 |
-0.6293 |
0.0000 |
| C2 |
1.2243 |
-0.2314 |
0.0000 |
|
-1.1207 |
0.5444 |
0.0000 |
| Br3 |
-1.5897 |
-0.4810 |
0.0000 |
|
1.6602 |
0.0472 |
0.0000 |
| Cl4 |
2.6991 |
0.7933 |
0.0000 |
|
-2.8127 |
-0.0575 |
0.0000 |
| H5 |
-0.0563 |
1.2728 |
0.8922 |
|
-0.2796 |
-1.2430 |
0.8922 |
| H6 |
-0.0563 |
1.2728 |
-0.8922 |
|
-0.2796 |
-1.2430 |
-0.8922 |
| H7 |
1.2605 |
-0.8606 |
0.8888 |
|
-0.9906 |
1.1612 |
0.8888 |
| H8 |
1.2605 |
-0.8606 |
-0.8888 |
|
-0.9906 |
1.1612 |
-0.8888 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
Cl4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5098 |
1.9522 |
2.7028 |
1.0883 |
1.0883 |
2.1605 |
2.1605 |
| C2 |
1.5098 |
| 2.8250 |
1.7959 |
2.1675 |
2.1675 |
1.0896 |
1.0896 |
| Br3 |
1.9522 |
2.8250 |
| 4.4741 |
2.4946 |
2.4946 |
3.0096 |
3.0096 |
| Cl4 |
2.7028 |
1.7959 |
4.4741 |
| 2.9356 |
2.9356 |
2.3654 |
2.3654 |
| H5 |
1.0883 |
2.1675 |
2.4946 |
2.9356 |
| 1.7844 |
2.5071 |
3.0753 |
| H6 |
1.0883 |
2.1675 |
2.4946 |
2.9356 |
1.7844 |
| 3.0753 |
2.5071 |
| H7 |
2.1605 |
1.0896 |
3.0096 |
2.3654 |
2.5071 |
3.0753 |
| 1.7776 |
| H8 |
2.1605 |
1.0896 |
3.0096 |
2.3654 |
3.0753 |
2.5071 |
1.7776 |
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Maximum atom distance is 4.4741Å
between atoms Br3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl4 |
109.391 |
|
C2 |
C1 |
Br3 |
108.699 |
|
C2 |
C1 |
Cl4 |
38.811 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.405 |
|
C1 |
C2 |
H8 |
111.405 |
|
C2 |
C1 |
H6 |
112.064 |
|
Br3 |
C1 |
H5 |
106.793 |
|
Br3 |
C1 |
H6 |
106.793 |
|
Cl4 |
C2 |
H7 |
107.588 |
|
Cl4 |
C2 |
H8 |
107.588 |
|
H5 |
C1 |
H6 |
110.137 |
|
H7 |
C2 |
H8 |
109.315 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.