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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for BH2NH2 (Boranamine)
1A1 C2V
1910171554
InChI=1S/BH4N/c1-2/h1-2H2 INChIKey=KKAXNAVSOBXHTE-UHFFFAOYSA-N
AM1
Point group is C2v
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| B1 |
0.0000 |
0.0000 |
-0.7316 |
| N2 |
0.0000 |
0.0000 |
0.5759 |
| H3 |
0.0000 |
0.9714 |
-1.2917 |
| H4 |
0.0000 |
-0.9714 |
-1.2917 |
| H5 |
0.0000 |
0.8330 |
1.1049 |
| H6 |
0.0000 |
-0.8330 |
1.1049 |
Atom - Atom Distances (Å)
| |
B1 |
N2 |
H3 |
H4 |
H5 |
H6 |
| B1 |
|
1.3075 |
1.1213 |
1.1213 |
2.0165 |
2.0165 |
| N2 |
1.3075 |
| 2.1051 |
2.1051 |
0.9867 |
0.9867 |
| H3 |
1.1213 |
2.1051 |
| 1.9429 |
2.4005 |
2.9999 |
| H4 |
1.1213 |
2.1051 |
1.9429 |
| 2.9999 |
2.4005 |
| H5 |
2.0165 |
0.9867 |
2.4005 |
2.9999 |
| 1.6659 |
| H6 |
2.0165 |
0.9867 |
2.9999 |
2.4005 |
1.6659 |
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Maximum atom distance is 2.9999Å
between atoms H3 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 |
N2 |
H5 |
122.417 |
|
B1 |
N2 |
H6 |
122.417 |
|
N2 |
B1 |
H3 |
119.965 |
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N2 |
B1 |
H4 |
119.965 |
|
H3 |
B1 |
H4 |
120.069 |
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H5 |
N2 |
H6 |
115.167 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.