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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
CCD/6-31G(2df,p)
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| B1 |
0.0000 |
0.0000 |
-0.9299 |
|
0.0000 |
0.9299 |
-0.0000 |
| N2 |
0.0000 |
0.0000 |
0.7262 |
|
0.0000 |
-0.7262 |
0.0000 |
| H3 |
0.0000 |
-1.1673 |
-1.2362 |
|
-1.1673 |
1.2362 |
-0.0000 |
| H4 |
-1.0109 |
0.5836 |
-1.2362 |
|
0.5836 |
1.2362 |
1.0109 |
| H5 |
1.0109 |
0.5836 |
-1.2362 |
|
0.5836 |
1.2362 |
-1.0109 |
| H6 |
0.0000 |
0.9464 |
1.0915 |
|
0.9464 |
-1.0915 |
0.0000 |
| H7 |
-0.8196 |
-0.4732 |
1.0915 |
|
-0.4732 |
-1.0915 |
0.8196 |
| H8 |
0.8196 |
-0.4732 |
1.0915 |
|
-0.4732 |
-1.0915 |
-0.8196 |
Atom - Atom Distances (Å)
| |
B1 |
N2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| B1 |
| 1.6561 |
1.2068 |
1.2068 |
1.2068 |
2.2319 |
2.2319 |
2.2319 |
| N2 |
1.6561 |
| 2.2833 |
2.2833 |
2.2833 |
1.0145 |
1.0145 |
1.0145 |
| H3 |
1.2068 |
2.2833 |
| 2.0218 |
2.0218 |
3.1442 |
2.5635 |
2.5635 |
| H4 |
1.2068 |
2.2833 |
2.0218 |
| 2.0218 |
2.5635 |
2.5635 |
3.1442 |
| H5 |
1.2068 |
2.2833 |
2.0218 |
2.0218 |
| 2.5635 |
3.1442 |
2.5635 |
| H6 |
2.2319 |
1.0145 |
3.1442 |
2.5635 |
2.5635 |
| 1.6393 |
1.6393 |
| H7 |
2.2319 |
1.0145 |
2.5635 |
2.5635 |
3.1442 |
1.6393 |
| 1.6393 |
| H8 |
2.2319 |
1.0145 |
2.5635 |
3.1442 |
2.5635 |
1.6393 |
1.6393 |
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Maximum atom distance is 3.1442Å
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 |
111.103 |
|
B1 |
N2 |
H7 |
111.103 |
|
B1 |
N2 |
H8 |
111.103 |
|
N2 |
B1 |
H3 |
104.705 |
|
N2 |
B1 |
H4 |
104.705 |
|
N2 |
B1 |
H5 |
104.705 |
|
H3 |
B1 |
H4 |
113.788 |
|
H3 |
B1 |
H5 |
113.788 |
|
H4 |
B1 |
H5 |
113.788 |
|
H6 |
N2 |
H7 |
107.791 |
|
H6 |
N2 |
H8 |
107.791 |
|
H7 |
N2 |
H8 |
107.791 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.