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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 NF3 (Nitrogen trifluoride)
1A1 C3V
1910171554
InChI=1S/F3N/c1-4(2)3 INChIKey=GVGCUCJTUSOZKP-UHFFFAOYSA-N
B3LYP/6-31G(2df,p)
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0000 |
0.0000 |
0.4817 |
|
0.0000 |
0.0000 |
0.4817 |
F2 |
0.0000 |
1.2317 |
-0.1249 |
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-0.5961 |
1.0778 |
-0.1249 |
F3 |
1.0666 |
-0.6158 |
-0.1249 |
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1.2314 |
-0.0226 |
-0.1249 |
F4 |
-1.0666 |
-0.6158 |
-0.1249 |
|
-0.6353 |
-1.0551 |
-0.1249 |
Atom - Atom Distances (Å)
|
N1 |
F2 |
F3 |
F4 |
N1 |
|
1.3729 |
1.3729 |
1.3729 |
F2 |
1.3729 |
| 2.1333 |
2.1333 |
F3 |
1.3729 |
2.1333 |
| 2.1333 |
F4 |
1.3729 |
2.1333 |
2.1333 |
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Maximum atom distance is 2.1333Å
between atoms F2 and F3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
N1 |
F3 |
101.958 |
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F2 |
N1 |
F4 |
101.958 |
F3 |
N1 |
F4 |
101.958 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.