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

using model chemistry: B1B95/6-31G(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 B1B95/6-31G(2df,p)
 hartrees
Energy at 0K-192.594846
Energy at 298.15K-192.594760
HF Energy-192.594846
Nuclear repulsion energy55.896388
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 B1B95/6-31G(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 2479 2374 112.97      
2 Σ 1140 1091 51.36      
3 Π 529 507 9.30      
3 Π 529 507 9.30      

Unscaled Zero Point Vibrational Energy (zpe) 2338.1 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 2239.2 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 B1B95/6-31G(2df,p)
B
0.35705

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.147
F2 0.000 0.000 1.109
N3 0.000 0.000 -1.299

Atom - Atom Distances (Å)
  C1 F2 N3
C11.25591.1518
F21.25592.4077
N31.15182.4077

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 B1B95/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.466      
2 F -0.011      
3 N -0.455      


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 2.315 2.315
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.682 0.000 0.000
y 0.000 -14.682 0.000
z 0.000 0.000 -18.456
Traceless
 xyz
x 1.887 0.000 0.000
y 0.000 1.887 0.000
z 0.000 0.000 -3.774
Polar
3z2-r2-7.548
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 1.593 0.000 0.000
y 0.000 1.593 0.000
z 0.000 0.000 3.305


<r2> (average value of r2) Å2
<r2> 32.960
(<r2>)1/2 5.741