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

using model chemistry: HF/6-311G*

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 HF/6-311G*
 hartrees
Energy at 0K-191.748950
Energy at 298.15K-191.748913
Nuclear repulsion energy56.810397
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 HF/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 2685 2429 174.13      
2 Σ 1199 1084 66.88      
3 Π 561 508 18.17      
3 Π 561 508 18.17      

Unscaled Zero Point Vibrational Energy (zpe) 2503.2 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 2263.9 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 HF/6-311G*
B
0.36867

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.151
F2 0.000 0.000 1.093
N3 0.000 0.000 -1.276

Atom - Atom Distances (Å)
  C1 F2 N3
C11.24361.1249
F21.24362.3685
N31.12492.3685

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 HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.508      
2 F -0.156      
3 N -0.352      


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 2.288 2.288
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.929 0.000 0.000
y 0.000 -14.929 0.000
z 0.000 0.000 -19.642
Traceless
 xyz
x 2.357 0.000 0.000
y 0.000 2.357 0.000
z 0.000 0.000 -4.714
Polar
3z2-r2-9.428
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 1.285 0.000 0.000
y 0.000 1.285 0.000
z 0.000 0.000 3.044


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