|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for BH3NH3 (borane ammonia)
1A1 C3V
1910171554
InChI=1S/BH6N/c1-2/h1-2H3 INChIKey=PJYXJGDRFASJSB-UHFFFAOYSA-N
CID/3-21G
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
-0.9510 |
|
-0.9510 |
0.0000 |
0.0000 |
N2 |
0.0000 |
0.0000 |
0.7503 |
|
0.7503 |
0.0000 |
0.0000 |
H3 |
0.0000 |
-1.1785 |
-1.2577 |
|
-1.2577 |
-0.4138 |
-1.1035 |
H4 |
-1.0206 |
0.5893 |
-1.2577 |
|
-1.2577 |
-0.7487 |
0.9101 |
H5 |
1.0206 |
0.5893 |
-1.2577 |
|
-1.2577 |
1.1625 |
0.1934 |
H6 |
0.0000 |
0.9646 |
1.0921 |
|
1.0921 |
0.3387 |
0.9032 |
H7 |
-0.8354 |
-0.4823 |
1.0921 |
|
1.0921 |
-0.9515 |
-0.1583 |
H8 |
0.8354 |
-0.4823 |
1.0921 |
|
1.0921 |
0.6128 |
-0.7449 |
Atom - Atom Distances (Å)
|
B1 |
N2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 1.7012 |
1.2178 |
1.2178 |
1.2178 |
2.2593 |
2.2593 |
2.2593 |
N2 |
1.7012 |
| 2.3283 |
2.3283 |
2.3283 |
1.0234 |
1.0234 |
1.0234 |
H3 |
1.2178 |
2.3283 |
| 2.0412 |
2.0412 |
3.1803 |
2.5892 |
2.5892 |
H4 |
1.2178 |
2.3283 |
2.0412 |
| 2.0412 |
2.5892 |
2.5892 |
3.1803 |
H5 |
1.2178 |
2.3283 |
2.0412 |
2.0412 |
| 2.5892 |
3.1803 |
2.5892 |
H6 |
2.2593 |
1.0234 |
3.1803 |
2.5892 |
2.5892 |
| 1.6707 |
1.6707 |
H7 |
2.2593 |
1.0234 |
2.5892 |
2.5892 |
3.1803 |
1.6707 |
| 1.6707 |
H8 |
2.2593 |
1.0234 |
2.5892 |
3.1803 |
2.5892 |
1.6707 |
1.6707 |
|
Maximum atom distance is 3.1803Å
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 |
109.513 |
|
B1 |
N2 |
H7 |
109.513 |
B1 |
N2 |
H8 |
109.513 |
|
N2 |
B1 |
H3 |
104.588 |
N2 |
B1 |
H4 |
104.588 |
|
N2 |
B1 |
H5 |
104.588 |
H3 |
B1 |
H4 |
113.881 |
|
H3 |
B1 |
H5 |
113.881 |
H4 |
B1 |
H5 |
113.881 |
|
H6 |
N2 |
H7 |
109.429 |
H6 |
N2 |
H8 |
109.429 |
|
H7 |
N2 |
H8 |
109.429 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.