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All results from a given calculation for FCN (Cyanogen fluoride)

using model chemistry: BLYP/6-31G(2df,p)

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 BLYP/6-31G(2df,p)
 hartrees
Energy at 0K-192.624810
Energy at 298.15K-192.624657
HF Energy-192.624810
Nuclear repulsion energy55.050164
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 BLYP/6-31G(2df,p)
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 2333 2320 89.63      
2 Σ 1068 1062 48.21      
3 Π 490 488 5.66      
3 Π 490 488 5.66      

Unscaled Zero Point Vibrational Energy (zpe) 2190.2 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 2178.2 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 BLYP/6-31G(2df,p)
B
0.34632

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.150
F2 0.000 0.000 1.126
N3 0.000 0.000 -1.319

Atom - Atom Distances (Å)
  C1 F2 N3
C11.27541.1693
F21.27542.4447
N31.16932.4447

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 BLYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.425      
2 F 0.041      
3 N -0.466      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 2.294 2.294
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.783 0.000 0.000
y 0.000 -14.783 0.000
z 0.000 0.000 -18.459
Traceless
 xyz
x 1.838 0.000 0.000
y 0.000 1.838 0.000
z 0.000 0.000 -3.676
Polar
3z2-r2-7.352
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.624 0.000 0.000
y 0.000 1.624 0.000
z 0.000 0.000 3.482


<r2> (average value of r2) Å2
<r2> 33.715
(<r2>)1/2 5.807