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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/6-31G
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
-0.7831 |
|
-0.7831 |
0.0000 |
0.0000 |
N2 |
0.0000 |
0.0000 |
0.6170 |
|
0.6170 |
0.0000 |
0.0000 |
H3 |
0.0000 |
1.0421 |
-1.3676 |
|
-1.3676 |
1.0421 |
0.0000 |
H4 |
0.0000 |
-1.0421 |
-1.3676 |
|
-1.3676 |
-1.0421 |
0.0000 |
H5 |
0.0000 |
0.8476 |
1.1660 |
|
1.1660 |
0.8476 |
0.0000 |
H6 |
0.0000 |
-0.8476 |
1.1660 |
|
1.1660 |
-0.8476 |
0.0000 |
Atom - Atom Distances (Å)
|
B1 |
N2 |
H3 |
H4 |
H5 |
H6 |
B1 |
|
1.4001 |
1.1949 |
1.1949 |
2.1254 |
2.1254 |
N2 |
1.4001 |
| 2.2415 |
2.2415 |
1.0098 |
1.0098 |
H3 |
1.1949 |
2.2415 |
| 2.0843 |
2.5410 |
3.1607 |
H4 |
1.1949 |
2.2415 |
2.0843 |
| 3.1607 |
2.5410 |
H5 |
2.1254 |
1.0098 |
2.5410 |
3.1607 |
| 1.6951 |
H6 |
2.1254 |
1.0098 |
3.1607 |
2.5410 |
1.6951 |
|
Maximum atom distance is 3.1607Å
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 |
122.933 |
|
B1 |
N2 |
H6 |
122.933 |
N2 |
B1 |
H3 |
119.285 |
|
N2 |
B1 |
H4 |
119.285 |
H3 |
B1 |
H4 |
121.429 |
|
H5 |
N2 |
H6 |
114.134 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.