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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
BLYP/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 |
-0.9489 |
|
-0.9489 |
-0.0000 |
0.0000 |
N2 |
0.0000 |
0.0000 |
0.7384 |
|
0.7384 |
0.0000 |
0.0000 |
H3 |
0.0000 |
-1.1787 |
-1.2527 |
|
-1.2527 |
1.1787 |
-0.0000 |
H4 |
-1.0208 |
0.5893 |
-1.2527 |
|
-1.2527 |
-0.5893 |
1.0208 |
H5 |
1.0208 |
0.5893 |
-1.2527 |
|
-1.2527 |
-0.5893 |
-1.0208 |
H6 |
0.0000 |
0.9571 |
1.1113 |
|
1.1113 |
-0.9571 |
0.0000 |
H7 |
-0.8288 |
-0.4785 |
1.1113 |
|
1.1113 |
0.4785 |
0.8288 |
H8 |
0.8288 |
-0.4785 |
1.1113 |
|
1.1113 |
0.4785 |
-0.8288 |
Atom - Atom Distances (Å)
|
B1 |
N2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 1.6873 |
1.2172 |
1.2172 |
1.2172 |
2.2717 |
2.2717 |
2.2717 |
N2 |
1.6873 |
| 2.3138 |
2.3138 |
2.3138 |
1.0271 |
1.0271 |
1.0271 |
H3 |
1.2172 |
2.3138 |
| 2.0416 |
2.0416 |
3.1859 |
2.6011 |
2.6011 |
H4 |
1.2172 |
2.3138 |
2.0416 |
| 2.0416 |
2.6011 |
2.6011 |
3.1859 |
H5 |
1.2172 |
2.3138 |
2.0416 |
2.0416 |
| 2.6011 |
3.1859 |
2.6011 |
H6 |
2.2717 |
1.0271 |
3.1859 |
2.6011 |
2.6011 |
| 1.6577 |
1.6577 |
H7 |
2.2717 |
1.0271 |
2.6011 |
2.6011 |
3.1859 |
1.6577 |
| 1.6577 |
H8 |
2.2717 |
1.0271 |
2.6011 |
3.1859 |
2.6011 |
1.6577 |
1.6577 |
|
Maximum atom distance is 3.1859Å
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 |
111.286 |
|
B1 |
N2 |
H7 |
111.286 |
B1 |
N2 |
H8 |
111.286 |
|
N2 |
B1 |
H3 |
104.451 |
N2 |
B1 |
H4 |
104.451 |
|
N2 |
B1 |
H5 |
104.451 |
H3 |
B1 |
H4 |
113.990 |
|
H3 |
B1 |
H5 |
113.990 |
H4 |
B1 |
H5 |
113.990 |
|
H6 |
N2 |
H7 |
107.597 |
H6 |
N2 |
H8 |
107.597 |
|
H7 |
N2 |
H8 |
107.597 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.