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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
B2PLYP/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 |
-0.9364 |
|
-0.9364 |
0.0000 |
-0.0000 |
N2 |
0.0000 |
0.0000 |
0.7298 |
|
0.7298 |
0.0000 |
0.0000 |
H3 |
0.0000 |
-1.1706 |
-1.2393 |
|
-1.2393 |
1.1706 |
0.0000 |
H4 |
-1.0137 |
0.5853 |
-1.2393 |
|
-1.2393 |
-0.5853 |
1.0137 |
H5 |
1.0137 |
0.5853 |
-1.2393 |
|
-1.2393 |
-0.5853 |
-1.0137 |
H6 |
0.0000 |
0.9502 |
1.0971 |
|
1.0971 |
-0.9502 |
-0.0000 |
H7 |
-0.8229 |
-0.4751 |
1.0971 |
|
1.0971 |
0.4751 |
0.8229 |
H8 |
0.8229 |
-0.4751 |
1.0971 |
|
1.0971 |
0.4751 |
-0.8229 |
Atom - Atom Distances (Å)
|
B1 |
N2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 1.6662 |
1.2091 |
1.2091 |
1.2091 |
2.2446 |
2.2446 |
2.2446 |
N2 |
1.6662 |
| 2.2908 |
2.2908 |
2.2908 |
1.0187 |
1.0187 |
1.0187 |
H3 |
1.2091 |
2.2908 |
| 2.0275 |
2.0275 |
3.1554 |
2.5729 |
2.5729 |
H4 |
1.2091 |
2.2908 |
2.0275 |
| 2.0275 |
2.5729 |
2.5729 |
3.1554 |
H5 |
1.2091 |
2.2908 |
2.0275 |
2.0275 |
| 2.5729 |
3.1554 |
2.5729 |
H6 |
2.2446 |
1.0187 |
3.1554 |
2.5729 |
2.5729 |
| 1.6458 |
1.6458 |
H7 |
2.2446 |
1.0187 |
2.5729 |
2.5729 |
3.1554 |
1.6458 |
| 1.6458 |
H8 |
2.2446 |
1.0187 |
2.5729 |
3.1554 |
2.5729 |
1.6458 |
1.6458 |
|
Maximum atom distance is 3.1554Å
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 |
111.135 |
|
B1 |
N2 |
H7 |
111.135 |
B1 |
N2 |
H8 |
111.135 |
|
N2 |
B1 |
H3 |
104.508 |
N2 |
B1 |
H4 |
104.508 |
|
N2 |
B1 |
H5 |
104.508 |
H3 |
B1 |
H4 |
113.945 |
|
H3 |
B1 |
H5 |
113.945 |
H4 |
B1 |
H5 |
113.945 |
|
H6 |
N2 |
H7 |
107.758 |
H6 |
N2 |
H8 |
107.758 |
|
H7 |
N2 |
H8 |
107.758 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.