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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 cation)
2A1 C3V
1910171554
InChI=1S/F3N/c1-4(2)3/q+1 INChIKey=GXSRSVIGHOUIDM-UHFFFAOYSA-N
QCISD/6-31G*
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
0.2662 |
|
0.0000 |
0.0000 |
0.2662 |
| F2 |
0.0000 |
1.2556 |
-0.0690 |
|
1.2556 |
0.0000 |
-0.0690 |
| F3 |
1.0873 |
-0.6278 |
-0.0690 |
|
-0.6278 |
1.0873 |
-0.0690 |
| F4 |
-1.0873 |
-0.6278 |
-0.0690 |
|
-0.6278 |
-1.0873 |
-0.0690 |
Atom - Atom Distances (Å)
| |
N1 |
F2 |
F3 |
F4 |
| N1 |
|
1.2995 |
1.2995 |
1.2995 |
| F2 |
1.2995 |
| 2.1747 |
2.1747 |
| F3 |
1.2995 |
2.1747 |
| 2.1747 |
| F4 |
1.2995 |
2.1747 |
2.1747 |
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Maximum atom distance is 2.1747Å
between atoms F2 and F3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
N1 |
F3 |
113.592 |
|
F2 |
N1 |
F4 |
113.592 |
|
F3 |
N1 |
F4 |
113.592 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.