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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
B2PLYP/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 |
0.4807 |
|
0.0000 |
0.0000 |
0.4807 |
F2 |
0.0000 |
1.2278 |
-0.1246 |
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-0.6810 |
1.0216 |
-0.1246 |
F3 |
1.0633 |
-0.6139 |
-0.1246 |
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1.2252 |
0.0790 |
-0.1246 |
F4 |
-1.0633 |
-0.6139 |
-0.1246 |
|
-0.5442 |
-1.1006 |
-0.1246 |
Atom - Atom Distances (Å)
|
N1 |
F2 |
F3 |
F4 |
N1 |
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1.3689 |
1.3689 |
1.3689 |
F2 |
1.3689 |
| 2.1265 |
2.1265 |
F3 |
1.3689 |
2.1265 |
| 2.1265 |
F4 |
1.3689 |
2.1265 |
2.1265 |
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Maximum atom distance is 2.1265Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
N1 |
F3 |
101.927 |
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F2 |
N1 |
F4 |
101.927 |
F3 |
N1 |
F4 |
101.927 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.