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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
CCSD/TZVP
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
-0.9333 |
|
-0.9333 |
0.0000 |
0.0000 |
N2 |
0.0000 |
0.0000 |
0.7279 |
|
0.7279 |
0.0000 |
0.0000 |
H3 |
0.0000 |
-1.1703 |
-1.2382 |
|
-1.2382 |
-0.7492 |
-0.8991 |
H4 |
-1.0135 |
0.5852 |
-1.2382 |
|
-1.2382 |
-0.4040 |
1.0984 |
H5 |
1.0135 |
0.5852 |
-1.2382 |
|
-1.2382 |
1.1532 |
-0.1993 |
H6 |
0.0000 |
0.9467 |
1.0952 |
|
1.0952 |
0.6061 |
0.7273 |
H7 |
-0.8199 |
-0.4733 |
1.0952 |
|
1.0952 |
-0.9329 |
0.1612 |
H8 |
0.8199 |
-0.4733 |
1.0952 |
|
1.0952 |
0.3268 |
-0.8885 |
Atom - Atom Distances (Å)
|
B1 |
N2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 1.6612 |
1.2094 |
1.2094 |
1.2094 |
2.2385 |
2.2385 |
2.2385 |
N2 |
1.6612 |
| 2.2880 |
2.2880 |
2.2880 |
1.0154 |
1.0154 |
1.0154 |
H3 |
1.2094 |
2.2880 |
| 2.0271 |
2.0271 |
3.1506 |
2.5695 |
2.5695 |
H4 |
1.2094 |
2.2880 |
2.0271 |
| 2.0271 |
2.5695 |
2.5695 |
3.1506 |
H5 |
1.2094 |
2.2880 |
2.0271 |
2.0271 |
| 2.5695 |
3.1506 |
2.5695 |
H6 |
2.2385 |
1.0154 |
3.1506 |
2.5695 |
2.5695 |
| 1.6397 |
1.6397 |
H7 |
2.2385 |
1.0154 |
2.5695 |
2.5695 |
3.1506 |
1.6397 |
| 1.6397 |
H8 |
2.2385 |
1.0154 |
2.5695 |
3.1506 |
2.5695 |
1.6397 |
1.6397 |
|
Maximum atom distance is 3.1506Å
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 |
111.203 |
|
B1 |
N2 |
H7 |
111.203 |
B1 |
N2 |
H8 |
111.203 |
|
N2 |
B1 |
H3 |
104.600 |
N2 |
B1 |
H4 |
104.600 |
|
N2 |
B1 |
H5 |
104.600 |
H3 |
B1 |
H4 |
113.872 |
|
H3 |
B1 |
H5 |
113.872 |
H4 |
B1 |
H5 |
113.872 |
|
H6 |
N2 |
H7 |
107.685 |
H6 |
N2 |
H8 |
107.685 |
|
H7 |
N2 |
H8 |
107.685 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.