|
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 NH3BF3 (Amminetrifluoroboron)
1A1 C3V
1910171554
InChI=1S/BF3H3N/c2-1(3,4)5/h5H3 INChIKey=KSFLLKZSRZJUQP-UHFFFAOYSA-N
B2PLYP=FULL/3-21G*
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0000 |
0.0000 |
1.4779 |
|
1.4779 |
0.0000 |
0.0000 |
B2 |
0.0000 |
0.0000 |
-0.2133 |
|
-0.2133 |
0.0000 |
0.0000 |
F3 |
0.0000 |
1.3449 |
-0.5457 |
|
-0.5457 |
-0.1785 |
1.3330 |
F4 |
1.1648 |
-0.6725 |
-0.5457 |
|
-0.5457 |
1.2437 |
-0.5120 |
F5 |
-1.1648 |
-0.6725 |
-0.5457 |
|
-0.5457 |
-1.0652 |
-0.8211 |
H6 |
0.0000 |
-0.9676 |
1.8187 |
|
1.8187 |
0.1284 |
-0.9590 |
H7 |
0.8379 |
0.4838 |
1.8187 |
|
1.8187 |
0.7663 |
0.5907 |
H8 |
-0.8379 |
0.4838 |
1.8187 |
|
1.8187 |
-0.8947 |
0.3683 |
Atom - Atom Distances (Å)
|
N1 |
B2 |
F3 |
F4 |
F5 |
H6 |
H7 |
H8 |
N1 |
| 1.6912 |
2.4298 |
2.4298 |
2.4298 |
1.0258 |
1.0258 |
1.0258 |
B2 |
1.6912 |
|
1.3854 |
1.3854 |
1.3854 |
2.2506 |
2.2506 |
2.2506 |
F3 |
2.4298 |
1.3854 |
| 2.3295 |
2.3295 |
3.3073 |
2.6522 |
2.6522 |
F4 |
2.4298 |
1.3854 |
2.3295 |
| 2.3295 |
2.6522 |
2.6522 |
3.3073 |
F5 |
2.4298 |
1.3854 |
2.3295 |
2.3295 |
| 2.6522 |
3.3073 |
2.6522 |
H6 |
1.0258 |
2.2506 |
3.3073 |
2.6522 |
2.6522 |
| 1.6759 |
1.6759 |
H7 |
1.0258 |
2.2506 |
2.6522 |
2.6522 |
3.3073 |
1.6759 |
| 1.6759 |
H8 |
1.0258 |
2.2506 |
2.6522 |
3.3073 |
2.6522 |
1.6759 |
1.6759 |
|
Maximum atom distance is 3.3073Å
between atoms F3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
B2 |
F3 |
103.885 |
|
N1 |
B2 |
F4 |
103.885 |
N1 |
B2 |
F5 |
103.885 |
|
F3 |
B2 |
F4 |
114.432 |
F3 |
B2 |
F5 |
114.432 |
|
F4 |
B2 |
F5 |
114.432 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
B2 |
N1 |
H6 |
109.402 |
|
B2 |
N1 |
H7 |
109.402 |
B2 |
N1 |
H8 |
109.402 |
|
H6 |
N1 |
H7 |
109.540 |
H6 |
N1 |
H8 |
109.540 |
|
H7 |
N1 |
H8 |
109.540 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.