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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 BH2NH2 (Boranamine)
1A1 C2V
1910171554
InChI=1S/BH4N/c1-2/h1-2H2 INChIKey=KKAXNAVSOBXHTE-UHFFFAOYSA-N
B3LYP/CEP-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 |
-0.7908 |
|
-0.7908 |
0.0000 |
0.0000 |
| N2 |
0.0000 |
0.0000 |
0.6222 |
|
0.6222 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
1.0524 |
-1.3773 |
|
-1.3773 |
1.0524 |
0.0000 |
| H4 |
0.0000 |
-1.0524 |
-1.3773 |
|
-1.3773 |
-1.0524 |
0.0000 |
| H5 |
0.0000 |
0.8550 |
1.1767 |
|
1.1767 |
0.8550 |
0.0000 |
| H6 |
0.0000 |
-0.8550 |
1.1767 |
|
1.1767 |
-0.8550 |
0.0000 |
Atom - Atom Distances (Å)
| |
B1 |
N2 |
H3 |
H4 |
H5 |
H6 |
| B1 |
|
1.4130 |
1.2048 |
1.2048 |
2.1452 |
2.1452 |
| N2 |
1.4130 |
| 2.2596 |
2.2596 |
1.0190 |
1.0190 |
| H3 |
1.2048 |
2.2596 |
| 2.1048 |
2.5616 |
3.1876 |
| H4 |
1.2048 |
2.2596 |
2.1048 |
| 3.1876 |
2.5616 |
| H5 |
2.1452 |
1.0190 |
2.5616 |
3.1876 |
| 1.7100 |
| H6 |
2.1452 |
1.0190 |
3.1876 |
2.5616 |
1.7100 |
|
Maximum atom distance is 3.1876Å
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 |
122.965 |
|
B1 |
N2 |
H6 |
122.965 |
|
N2 |
B1 |
H3 |
119.134 |
|
N2 |
B1 |
H4 |
119.134 |
|
H3 |
B1 |
H4 |
121.732 |
|
H5 |
N2 |
H6 |
114.071 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.