|
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 NF3 (Nitrogen trifluoride)
1A1 C3V
1910171554
InChI=1S/F3N/c1-4(2)3 INChIKey=GVGCUCJTUSOZKP-UHFFFAOYSA-N
HSEh1PBE/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 |
0.5201 |
|
0.0000 |
0.0000 |
0.5201 |
F2 |
0.0000 |
1.2851 |
-0.1348 |
|
1.2851 |
-0.0000 |
-0.1348 |
F3 |
1.1130 |
-0.6426 |
-0.1348 |
|
-0.6426 |
1.1130 |
-0.1348 |
F4 |
-1.1130 |
-0.6426 |
-0.1348 |
|
-0.6426 |
-1.1130 |
-0.1348 |
Atom - Atom Distances (Å)
|
N1 |
F2 |
F3 |
F4 |
N1 |
|
1.4424 |
1.4424 |
1.4424 |
F2 |
1.4424 |
| 2.2259 |
2.2259 |
F3 |
1.4424 |
2.2259 |
| 2.2259 |
F4 |
1.4424 |
2.2259 |
2.2259 |
|
Maximum atom distance is 2.2259Å
between atoms F2 and F3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
N1 |
F3 |
100.995 |
|
F2 |
N1 |
F4 |
100.995 |
F3 |
N1 |
F4 |
100.995 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.