|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for HBHHBH (Diborane(4) C2V)
1A1 C2V
1910171554
InChI=1S/B2H4/c1-3-2-4-1/h1-2H INChIKey=DMJZZSLVPSMWCS-UHFFFAOYSA-N
MP2/LANL2DZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| B1 |
0.0000 |
0.7510 |
-0.1123 |
|
0.7510 |
0.0000 |
-0.1123 |
| B2 |
0.0000 |
-0.7510 |
-0.1123 |
|
-0.7510 |
0.0000 |
-0.1123 |
| H3 |
0.9409 |
0.0000 |
0.5949 |
|
0.0000 |
0.9409 |
0.5949 |
| H4 |
-0.9409 |
0.0000 |
0.5949 |
|
0.0000 |
-0.9409 |
0.5949 |
| H5 |
0.0000 |
1.9240 |
-0.0332 |
|
1.9240 |
0.0000 |
-0.0332 |
| H6 |
0.0000 |
-1.9240 |
-0.0332 |
|
-1.9240 |
0.0000 |
-0.0332 |
Atom - Atom Distances (Å)
| |
B1 |
B2 |
H3 |
H4 |
H5 |
H6 |
| B1 |
|
1.5021 |
1.3963 |
1.3963 |
1.1757 |
2.6762 |
| B2 |
1.5021 |
|
1.3963 |
1.3963 |
2.6762 |
1.1757 |
| H3 |
1.3963 |
1.3963 |
| 1.8818 |
2.2320 |
2.2320 |
| H4 |
1.3963 |
1.3963 |
1.8818 |
| 2.2320 |
2.2320 |
| H5 |
1.1757 |
2.6762 |
2.2320 |
2.2320 |
| 3.8481 |
| H6 |
2.6762 |
1.1757 |
2.2320 |
2.2320 |
3.8481 |
|
Maximum atom distance is 3.8481Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
B1 |
B2 |
H3 |
57.460 |
|
B1 |
B2 |
H4 |
57.460 |
|
B1 |
B2 |
H6 |
176.138 |
|
B1 |
H3 |
B2 |
65.080 |
|
B1 |
H4 |
B2 |
65.080 |
|
B2 |
B1 |
H3 |
57.460 |
|
B2 |
B1 |
H4 |
57.460 |
|
B2 |
B1 |
H5 |
176.138 |
|
H3 |
B1 |
H4 |
84.735 |
|
H3 |
B1 |
H5 |
120.169 |
|
H3 |
B2 |
H4 |
84.735 |
|
H3 |
B2 |
H6 |
120.169 |
|
H4 |
B1 |
H5 |
120.169 |
|
H4 |
B2 |
H6 |
120.169 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.