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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 BH3NH3 (borane ammonia)
1A1 C3V
1910171554
InChI=1S/BH6N/c1-2/h1-2H3 INChIKey=PJYXJGDRFASJSB-UHFFFAOYSA-N
TPSSh/6-31G
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
-0.9403 |
|
0.0000 |
0.9403 |
-0.0000 |
N2 |
0.0000 |
0.0000 |
0.7430 |
|
0.0000 |
-0.7430 |
0.0000 |
H3 |
0.0000 |
-1.1711 |
-1.2489 |
|
-1.1711 |
1.2489 |
-0.0000 |
H4 |
-1.0142 |
0.5856 |
-1.2489 |
|
0.5856 |
1.2489 |
1.0142 |
H5 |
1.0142 |
0.5856 |
-1.2489 |
|
0.5856 |
1.2489 |
-1.0142 |
H6 |
0.0000 |
0.9624 |
1.0824 |
|
0.9624 |
-1.0824 |
0.0000 |
H7 |
-0.8335 |
-0.4812 |
1.0824 |
|
-0.4812 |
-1.0824 |
0.8335 |
H8 |
0.8335 |
-0.4812 |
1.0824 |
|
-0.4812 |
-1.0824 |
-0.8335 |
Atom - Atom Distances (Å)
|
B1 |
N2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 1.6833 |
1.2111 |
1.2111 |
1.2111 |
2.2400 |
2.2400 |
2.2400 |
N2 |
1.6833 |
| 2.3107 |
2.3107 |
2.3107 |
1.0205 |
1.0205 |
1.0205 |
H3 |
1.2111 |
2.3107 |
| 2.0285 |
2.0285 |
3.1603 |
2.5702 |
2.5702 |
H4 |
1.2111 |
2.3107 |
2.0285 |
| 2.0285 |
2.5702 |
2.5702 |
3.1603 |
H5 |
1.2111 |
2.3107 |
2.0285 |
2.0285 |
| 2.5702 |
3.1603 |
2.5702 |
H6 |
2.2400 |
1.0205 |
3.1603 |
2.5702 |
2.5702 |
| 1.6670 |
1.6670 |
H7 |
2.2400 |
1.0205 |
2.5702 |
2.5702 |
3.1603 |
1.6670 |
| 1.6670 |
H8 |
2.2400 |
1.0205 |
2.5702 |
3.1603 |
2.5702 |
1.6670 |
1.6670 |
|
Maximum atom distance is 3.1603Å
between atoms H4 and H8.
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 |
H6 |
109.426 |
|
B1 |
N2 |
H7 |
109.426 |
B1 |
N2 |
H8 |
109.426 |
|
N2 |
B1 |
H3 |
104.765 |
N2 |
B1 |
H4 |
104.765 |
|
N2 |
B1 |
H5 |
104.765 |
H3 |
B1 |
H4 |
113.739 |
|
H3 |
B1 |
H5 |
113.739 |
H4 |
B1 |
H5 |
113.739 |
|
H6 |
N2 |
H7 |
109.517 |
H6 |
N2 |
H8 |
109.517 |
|
H7 |
N2 |
H8 |
109.517 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.