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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
HSEh1PBE/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 |
-0.9196 |
|
-0.9196 |
0.0000 |
0.0000 |
N2 |
0.0000 |
0.0000 |
0.7206 |
|
0.7206 |
0.0000 |
0.0000 |
H3 |
0.0000 |
-1.1714 |
-1.2326 |
|
-1.2326 |
-0.2389 |
-1.1468 |
H4 |
-1.0145 |
0.5857 |
-1.2326 |
|
-1.2326 |
-0.8737 |
0.7803 |
H5 |
1.0145 |
0.5857 |
-1.2326 |
|
-1.2326 |
1.1126 |
0.3665 |
H6 |
0.0000 |
0.9478 |
1.0838 |
|
1.0838 |
0.1933 |
0.9278 |
H7 |
-0.8208 |
-0.4739 |
1.0838 |
|
1.0838 |
-0.9002 |
-0.2965 |
H8 |
0.8208 |
-0.4739 |
1.0838 |
|
1.0838 |
0.7069 |
-0.6313 |
Atom - Atom Distances (Å)
|
B1 |
N2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 1.6402 |
1.2125 |
1.2125 |
1.2125 |
2.2163 |
2.2163 |
2.2163 |
N2 |
1.6402 |
| 2.2775 |
2.2775 |
2.2775 |
1.0150 |
1.0150 |
1.0150 |
H3 |
1.2125 |
2.2775 |
| 2.0290 |
2.0290 |
3.1395 |
2.5546 |
2.5546 |
H4 |
1.2125 |
2.2775 |
2.0290 |
| 2.0290 |
2.5546 |
2.5546 |
3.1395 |
H5 |
1.2125 |
2.2775 |
2.0290 |
2.0290 |
| 2.5546 |
3.1395 |
2.5546 |
H6 |
2.2163 |
1.0150 |
3.1395 |
2.5546 |
2.5546 |
| 1.6416 |
1.6416 |
H7 |
2.2163 |
1.0150 |
2.5546 |
2.5546 |
3.1395 |
1.6416 |
| 1.6416 |
H8 |
2.2163 |
1.0150 |
2.5546 |
3.1395 |
2.5546 |
1.6416 |
1.6416 |
|
Maximum atom distance is 3.1395Å
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 |
110.969 |
|
B1 |
N2 |
H7 |
110.969 |
B1 |
N2 |
H8 |
110.969 |
|
N2 |
B1 |
H3 |
104.959 |
N2 |
B1 |
H4 |
104.959 |
|
N2 |
B1 |
H5 |
104.959 |
H3 |
B1 |
H4 |
113.581 |
|
H3 |
B1 |
H5 |
113.581 |
H4 |
B1 |
H5 |
113.581 |
|
H6 |
N2 |
H7 |
107.933 |
H6 |
N2 |
H8 |
107.933 |
|
H7 |
N2 |
H8 |
107.933 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.