return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for FCN (Cyanogen fluoride)

using model chemistry: MP2/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at MP2/SDD
 hartrees
Energy at 0K-191.980016
Energy at 298.15K-191.979660
HF Energy-191.636865
Nuclear repulsion energy52.609164
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2/SDD
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 2043 1972 21.91      
2 Σ 902 871 52.05      
3 Π 397 383 4.26      
3 Π 397 383 4.26      

Unscaled Zero Point Vibrational Energy (zpe) 1869.2 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 1804.3 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2/SDD
B
0.31621

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.161
F2 0.000 0.000 1.179
N3 0.000 0.000 -1.378

Atom - Atom Distances (Å)
  C1 F2 N3
C11.34031.2175
F21.34032.5578
N31.21752.5578

picture of Cyanogen fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 N3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.370      
2 F -0.226      
3 N -0.144      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000