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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 NH3BF3 (Amminetrifluoroboron)
1A1 C3V
1910171554
InChI=1S/BF3H3N/c2-1(3,4)5/h5H3 INChIKey=KSFLLKZSRZJUQP-UHFFFAOYSA-N
B97D3/6-31+G**
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0000 |
0.0000 |
1.4899 |
|
1.4899 |
0.0000 |
0.0000 |
B2 |
0.0000 |
0.0000 |
-0.2208 |
|
-0.2208 |
0.0000 |
0.0000 |
F3 |
0.0000 |
1.3487 |
-0.5505 |
|
-0.5505 |
1.0846 |
0.8016 |
F4 |
1.1680 |
-0.6743 |
-0.5505 |
|
-0.5505 |
-1.2365 |
0.5385 |
F5 |
-1.1680 |
-0.6743 |
-0.5505 |
|
-0.5505 |
0.1519 |
-1.3401 |
H6 |
0.0000 |
-0.9572 |
1.8461 |
|
1.8461 |
-0.7698 |
-0.5689 |
H7 |
0.8289 |
0.4786 |
1.8461 |
|
1.8461 |
-0.1078 |
0.9511 |
H8 |
-0.8289 |
0.4786 |
1.8461 |
|
1.8461 |
0.8776 |
-0.3822 |
Atom - Atom Distances (Å)
|
N1 |
B2 |
F3 |
F4 |
F5 |
H6 |
H7 |
H8 |
N1 |
| 1.7107 |
2.4458 |
2.4458 |
2.4458 |
1.0213 |
1.0213 |
1.0213 |
B2 |
1.7107 |
|
1.3884 |
1.3884 |
1.3884 |
2.2778 |
2.2778 |
2.2778 |
F3 |
2.4458 |
1.3884 |
| 2.3360 |
2.3360 |
3.3257 |
2.6810 |
2.6810 |
F4 |
2.4458 |
1.3884 |
2.3360 |
| 2.3360 |
2.6810 |
2.6810 |
3.3257 |
F5 |
2.4458 |
1.3884 |
2.3360 |
2.3360 |
| 2.6810 |
3.3257 |
2.6810 |
H6 |
1.0213 |
2.2778 |
3.3257 |
2.6810 |
2.6810 |
| 1.6579 |
1.6579 |
H7 |
1.0213 |
2.2778 |
2.6810 |
2.6810 |
3.3257 |
1.6579 |
| 1.6579 |
H8 |
1.0213 |
2.2778 |
2.6810 |
3.3257 |
2.6810 |
1.6579 |
1.6579 |
|
Maximum atom distance is 3.3257Å
between atoms F4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
B2 |
F3 |
103.736 |
|
N1 |
B2 |
F4 |
103.736 |
N1 |
B2 |
F5 |
103.736 |
|
F3 |
B2 |
F4 |
114.546 |
F3 |
B2 |
F5 |
114.546 |
|
F4 |
B2 |
F5 |
114.546 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
B2 |
N1 |
H6 |
110.413 |
|
B2 |
N1 |
H7 |
110.413 |
B2 |
N1 |
H8 |
110.413 |
|
H6 |
N1 |
H7 |
108.513 |
H6 |
N1 |
H8 |
108.513 |
|
H7 |
N1 |
H8 |
108.513 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.