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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
B2PLYP=FULLultrafine/TZVP
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
-0.7798 |
|
-0.7798 |
0.0000 |
0.0000 |
N2 |
0.0000 |
0.0000 |
0.6122 |
|
0.6122 |
0.0000 |
0.0000 |
H3 |
0.0000 |
1.0418 |
-1.3561 |
|
-1.3561 |
1.0418 |
0.0000 |
H4 |
0.0000 |
-1.0418 |
-1.3561 |
|
-1.3561 |
-1.0418 |
0.0000 |
H5 |
0.0000 |
0.8419 |
1.1630 |
|
1.1630 |
0.8419 |
0.0000 |
H6 |
0.0000 |
-0.8419 |
1.1630 |
|
1.1630 |
-0.8419 |
0.0000 |
Atom - Atom Distances (Å)
|
B1 |
N2 |
H3 |
H4 |
H5 |
H6 |
B1 |
|
1.3920 |
1.1905 |
1.1905 |
2.1174 |
2.1174 |
N2 |
1.3920 |
| 2.2269 |
2.2269 |
1.0061 |
1.0061 |
H3 |
1.1905 |
2.2269 |
| 2.0835 |
2.5269 |
3.1454 |
H4 |
1.1905 |
2.2269 |
2.0835 |
| 3.1454 |
2.5269 |
H5 |
2.1174 |
1.0061 |
2.5269 |
3.1454 |
| 1.6838 |
H6 |
2.1174 |
1.0061 |
3.1454 |
2.5269 |
1.6838 |
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Maximum atom distance is 3.1454Å
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 |
123.192 |
|
B1 |
N2 |
H6 |
123.192 |
N2 |
B1 |
H3 |
118.948 |
|
N2 |
B1 |
H4 |
118.948 |
H3 |
B1 |
H4 |
122.104 |
|
H5 |
N2 |
H6 |
113.615 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.