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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Experimental > One molecule all properties |
Other names |
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Nitrogen fluoride; Nitrogen fluoride (NF3); Nitrogen trifluoride; Perfluoroammonia; Trifluoroamine; Trifluoroammonia; |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/F3N/c1-4(2)3 | GVGCUCJTUSOZKP-UHFFFAOYSA-N | FN(F)F | Nitrogen trifluoride |
State | Conformation |
---|---|
1A1 | C3V |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
-132.09 | 1.13 | kJ mol-1 | JANAF | |
Hfg(0K) ![]() |
-126.37 | 1.13 | kJ mol-1 | JANAF | |
Entropy (298.15K) ![]() |
260.77 | J K-1 mol-1 | JANAF | ||
Integrated Heat Capacity (0 to 298.15K) ![]() |
11.85 | kJ mol-1 | JANAF | ||
Heat Capacity (298.15K) ![]() |
53.35 | J K-1 mol-1 | webbook |
Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
1 | A1 | 1032 | Shim | 29.6 | 1977Gol/Jea:901 | NF3 s-stretch | |||
2 | A1 | 647 | Shim | 1.5 | 1977Gol/Jea:901 | NF3 umbrella | |||
3 | E | 907 | Shim | 398.0 | 1977Gol/Jea:901 | NF3 d-stretch | |||
4 | E | 492 | Shim | 1.4 | 1977Gol/Jea:901 | NF3 d-deform |
A | B | C | reference | comment |
---|---|---|---|---|
0.35628 | 0.35628 | 0.19493 | 1996Nov/Che:219 |
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
193601.9 | amu3Å6 | 8.86497493226062E-115 | gm3 cm6 |
Point Group C3v
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
rNF | 1.365 | 1 | 2 | 1998Kuc | ||||
aFNF | 102.37 | 2 | 1 | 3 | 1998Kuc | |||
aXNF | 115.88 | 255 | 1 | 2 | 1998Kuc | from symmetry. X is on symmetry axis |