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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
HF/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 |
-0.7856 |
|
-0.7856 |
0.0000 |
0.0000 |
N2 |
0.0000 |
0.0000 |
0.6212 |
|
0.6212 |
0.0000 |
0.0000 |
H3 |
0.0000 |
1.0448 |
-1.3744 |
|
-1.3744 |
1.0448 |
0.0000 |
H4 |
0.0000 |
-1.0448 |
-1.3744 |
|
-1.3744 |
-1.0448 |
0.0000 |
H5 |
0.0000 |
0.8397 |
1.1641 |
|
1.1641 |
0.8397 |
0.0000 |
H6 |
0.0000 |
-0.8397 |
1.1641 |
|
1.1641 |
-0.8397 |
0.0000 |
Atom - Atom Distances (Å)
|
B1 |
N2 |
H3 |
H4 |
H5 |
H6 |
B1 |
|
1.4068 |
1.1993 |
1.1993 |
2.1228 |
2.1228 |
N2 |
1.4068 |
| 2.2526 |
2.2526 |
0.9999 |
0.9999 |
H3 |
1.1993 |
2.2526 |
| 2.0895 |
2.5468 |
3.1615 |
H4 |
1.1993 |
2.2526 |
2.0895 |
| 3.1615 |
2.5468 |
H5 |
2.1228 |
0.9999 |
2.5468 |
3.1615 |
| 1.6793 |
H6 |
2.1228 |
0.9999 |
3.1615 |
2.5468 |
1.6793 |
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Maximum atom distance is 3.1615Å
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 |
122.884 |
|
B1 |
N2 |
H6 |
122.884 |
N2 |
B1 |
H3 |
119.408 |
|
N2 |
B1 |
H4 |
119.408 |
H3 |
B1 |
H4 |
121.183 |
|
H5 |
N2 |
H6 |
114.232 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.