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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 B2Cl4 (Diboron tetrachloride)
1A1 D2
1910171554
InChI=1S/B2Cl4/c3-1(4)2(5)6 INChIKey=LCWVIHDXYOFGEG-UHFFFAOYSA-N
B2PLYP/6-31G**
Point group is D2d
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
0.8457 |
|
0.8457 |
0.0000 |
0.0000 |
B2 |
0.0000 |
0.0000 |
-0.8457 |
|
-0.8457 |
0.0000 |
0.0000 |
Cl3 |
0.0000 |
1.5134 |
1.7264 |
|
1.7264 |
1.5134 |
0.0000 |
Cl4 |
0.0000 |
-1.5134 |
1.7264 |
|
1.7264 |
-1.5134 |
0.0000 |
Cl5 |
1.5134 |
0.0000 |
-1.7264 |
|
-1.7264 |
0.0000 |
1.5134 |
Cl6 |
-1.5134 |
0.0000 |
-1.7264 |
|
-1.7264 |
0.0000 |
-1.5134 |
Atom - Atom Distances (Å)
|
B1 |
B2 |
Cl3 |
Cl4 |
Cl5 |
Cl6 |
B1 |
| 1.6914 |
1.7510 |
1.7510 |
2.9843 |
2.9843 |
B2 |
1.6914 |
| 2.9843 |
2.9843 |
1.7510 |
1.7510 |
Cl3 |
1.7510 |
2.9843 |
| 3.0269 |
4.0623 |
4.0623 |
Cl4 |
1.7510 |
2.9843 |
3.0269 |
| 4.0623 |
4.0623 |
Cl5 |
2.9843 |
1.7510 |
4.0623 |
4.0623 |
| 3.0269 |
Cl6 |
2.9843 |
1.7510 |
4.0623 |
4.0623 |
3.0269 |
|
Maximum atom distance is 4.0623Å
between atoms Cl3 and Cl5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
B1 |
B2 |
Cl5 |
120.195 |
|
B1 |
B2 |
Cl6 |
120.195 |
B2 |
B1 |
Cl3 |
120.195 |
|
B2 |
B1 |
Cl4 |
120.195 |
Cl3 |
B1 |
Cl4 |
119.610 |
|
Cl5 |
B2 |
Cl6 |
119.610 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.