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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
LSDA/6-31G
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| B1 |
0.0000 |
0.0000 |
-0.9049 |
|
-0.9049 |
0.0000 |
0.0000 |
| N2 |
0.0000 |
0.0000 |
0.7239 |
|
0.7239 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
-1.1720 |
-1.2416 |
|
-1.2416 |
-0.5241 |
-1.0483 |
| H4 |
-1.0150 |
0.5860 |
-1.2416 |
|
-1.2416 |
-0.6458 |
0.9781 |
| H5 |
1.0150 |
0.5860 |
-1.2416 |
|
-1.2416 |
1.1699 |
0.0702 |
| H6 |
0.0000 |
0.9719 |
1.0607 |
|
1.0607 |
0.4346 |
0.8693 |
| H7 |
-0.8417 |
-0.4860 |
1.0607 |
|
1.0607 |
-0.9702 |
-0.0582 |
| H8 |
0.8417 |
-0.4860 |
1.0607 |
|
1.0607 |
0.5355 |
-0.8111 |
Atom - Atom Distances (Å)
| |
B1 |
N2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| B1 |
| 1.6288 |
1.2194 |
1.2194 |
1.2194 |
2.1928 |
2.1928 |
2.1928 |
| N2 |
1.6288 |
| 2.2884 |
2.2884 |
2.2884 |
1.0286 |
1.0286 |
1.0286 |
| H3 |
1.2194 |
2.2884 |
| 2.0300 |
2.0300 |
3.1460 |
2.5456 |
2.5456 |
| H4 |
1.2194 |
2.2884 |
2.0300 |
| 2.0300 |
2.5456 |
2.5456 |
3.1460 |
| H5 |
1.2194 |
2.2884 |
2.0300 |
2.0300 |
| 2.5456 |
3.1460 |
2.5456 |
| H6 |
2.1928 |
1.0286 |
3.1460 |
2.5456 |
2.5456 |
| 1.6834 |
1.6834 |
| H7 |
2.1928 |
1.0286 |
2.5456 |
2.5456 |
3.1460 |
1.6834 |
| 1.6834 |
| H8 |
2.1928 |
1.0286 |
2.5456 |
3.1460 |
2.5456 |
1.6834 |
1.6834 |
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Maximum atom distance is 3.1460Å
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 |
109.116 |
|
B1 |
N2 |
H7 |
109.116 |
|
B1 |
N2 |
H8 |
109.116 |
|
N2 |
B1 |
H3 |
106.027 |
|
N2 |
B1 |
H4 |
106.027 |
|
N2 |
B1 |
H5 |
106.027 |
|
H3 |
B1 |
H4 |
112.685 |
|
H3 |
B1 |
H5 |
112.685 |
|
H4 |
B1 |
H5 |
112.685 |
|
H6 |
N2 |
H7 |
109.824 |
|
H6 |
N2 |
H8 |
109.824 |
|
H7 |
N2 |
H8 |
109.824 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.