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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/6-31+G**
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
-0.9359 |
|
-0.9359 |
0.0000 |
0.0000 |
N2 |
0.0000 |
0.0000 |
0.7295 |
|
0.7295 |
0.0000 |
0.0000 |
H3 |
0.0000 |
-1.1677 |
-1.2380 |
|
-1.2380 |
-1.1677 |
0.0000 |
H4 |
-1.0113 |
0.5839 |
-1.2380 |
|
-1.2380 |
0.5839 |
-1.0113 |
H5 |
1.0113 |
0.5839 |
-1.2380 |
|
-1.2380 |
0.5839 |
1.0113 |
H6 |
0.0000 |
0.9467 |
1.0958 |
|
1.0958 |
0.9467 |
0.0000 |
H7 |
-0.8199 |
-0.4734 |
1.0958 |
|
1.0958 |
-0.4734 |
-0.8199 |
H8 |
0.8199 |
-0.4734 |
1.0958 |
|
1.0958 |
-0.4734 |
0.8199 |
Atom - Atom Distances (Å)
|
B1 |
N2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 1.6654 |
1.2061 |
1.2061 |
1.2061 |
2.2414 |
2.2414 |
2.2414 |
N2 |
1.6654 |
| 2.2879 |
2.2879 |
2.2879 |
1.0151 |
1.0151 |
1.0151 |
H3 |
1.2061 |
2.2879 |
| 2.0225 |
2.0225 |
3.1492 |
2.5692 |
2.5692 |
H4 |
1.2061 |
2.2879 |
2.0225 |
| 2.0225 |
2.5692 |
2.5692 |
3.1492 |
H5 |
1.2061 |
2.2879 |
2.0225 |
2.0225 |
| 2.5692 |
3.1492 |
2.5692 |
H6 |
2.2414 |
1.0151 |
3.1492 |
2.5692 |
2.5692 |
| 1.6397 |
1.6397 |
H7 |
2.2414 |
1.0151 |
2.5692 |
2.5692 |
3.1492 |
1.6397 |
| 1.6397 |
H8 |
2.2414 |
1.0151 |
2.5692 |
3.1492 |
2.5692 |
1.6397 |
1.6397 |
|
Maximum atom distance is 3.1492Å
between atoms H3 and H6.
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 |
111.150 |
|
B1 |
N2 |
H7 |
111.150 |
B1 |
N2 |
H8 |
111.150 |
|
N2 |
B1 |
H3 |
104.504 |
N2 |
B1 |
H4 |
104.504 |
|
N2 |
B1 |
H5 |
104.504 |
H3 |
B1 |
H4 |
113.949 |
|
H3 |
B1 |
H5 |
113.949 |
H4 |
B1 |
H5 |
113.949 |
|
H6 |
N2 |
H7 |
107.742 |
H6 |
N2 |
H8 |
107.742 |
|
H7 |
N2 |
H8 |
107.742 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.