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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
MP2/cc-pVTZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| B1 |
0.0000 |
0.0000 |
-0.9256 |
|
-0.9256 |
0.0000 |
0.0000 |
| N2 |
0.0000 |
0.0000 |
0.7242 |
|
0.7242 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
-1.1655 |
-1.2351 |
|
-1.2351 |
-0.4783 |
-1.0628 |
| H4 |
-1.0094 |
0.5828 |
-1.2351 |
|
-1.2351 |
-0.6813 |
0.9456 |
| H5 |
1.0094 |
0.5828 |
-1.2351 |
|
-1.2351 |
1.1596 |
0.1172 |
| H6 |
0.0000 |
0.9458 |
1.0879 |
|
1.0879 |
0.3881 |
0.8624 |
| H7 |
-0.8190 |
-0.4729 |
1.0879 |
|
1.0879 |
-0.9410 |
-0.0951 |
| H8 |
0.8190 |
-0.4729 |
1.0879 |
|
1.0879 |
0.5529 |
-0.7673 |
Atom - Atom Distances (Å)
| |
B1 |
N2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| B1 |
| 1.6498 |
1.2059 |
1.2059 |
1.2059 |
2.2245 |
2.2245 |
2.2245 |
| N2 |
1.6498 |
| 2.2797 |
2.2798 |
2.2798 |
1.0133 |
1.0133 |
1.0133 |
| H3 |
1.2059 |
2.2797 |
| 2.0187 |
2.0187 |
3.1390 |
2.5587 |
2.5587 |
| H4 |
1.2059 |
2.2798 |
2.0187 |
| 2.0187 |
2.5587 |
2.5587 |
3.1390 |
| H5 |
1.2059 |
2.2798 |
2.0187 |
2.0187 |
| 2.5587 |
3.1390 |
2.5587 |
| H6 |
2.2245 |
1.0133 |
3.1390 |
2.5587 |
2.5587 |
| 1.6381 |
1.6381 |
| H7 |
2.2245 |
1.0133 |
2.5587 |
2.5587 |
3.1390 |
1.6381 |
| 1.6381 |
| H8 |
2.2245 |
1.0133 |
2.5587 |
3.1390 |
2.5587 |
1.6381 |
1.6381 |
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Maximum atom distance is 3.1390Å
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 |
111.033 |
|
B1 |
N2 |
H7 |
111.033 |
|
B1 |
N2 |
H8 |
111.033 |
|
N2 |
B1 |
H3 |
104.870 |
|
N2 |
B1 |
H4 |
104.870 |
|
N2 |
B1 |
H5 |
104.870 |
|
H3 |
B1 |
H4 |
113.654 |
|
H3 |
B1 |
H5 |
113.654 |
|
H4 |
B1 |
H5 |
113.654 |
|
H6 |
N2 |
H7 |
107.865 |
|
H6 |
N2 |
H8 |
107.865 |
|
H7 |
N2 |
H8 |
107.865 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.