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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 BHCl2 (Borane, dichloro-)
1A1 C2V
1910171554
InChI=1S/BCl2H/c2-1-3/h1H INChIKey=LHCGBIFHSCCRRG-UHFFFAOYSA-N
mPW1PW91/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| B1 |
0.0000 |
0.0000 |
0.6989 |
|
0.6989 |
0.0000 |
0.0000 |
| H2 |
0.0000 |
0.0000 |
1.8854 |
|
1.8854 |
0.0000 |
0.0000 |
| Cl3 |
0.0000 |
1.5148 |
-0.1582 |
|
-0.1582 |
0.0000 |
1.5148 |
| Cl4 |
0.0000 |
-1.5148 |
-0.1582 |
|
-0.1582 |
0.0000 |
-1.5148 |
Atom - Atom Distances (Å)
| |
B1 |
H2 |
Cl3 |
Cl4 |
| B1 |
|
1.1865 |
1.7405 |
1.7405 |
| H2 |
1.1865 |
| 2.5438 |
2.5438 |
| Cl3 |
1.7405 |
2.5438 |
| 3.0295 |
| Cl4 |
1.7405 |
2.5438 |
3.0295 |
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Maximum atom distance is 3.0295Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl3 |
B1 |
Cl4 |
120.992 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
B1 |
Cl3 |
119.504 |
|
H2 |
B1 |
Cl4 |
119.504 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.