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

using model chemistry: CCD/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 CCD/6-311G*
 hartrees
Energy at 0K-192.240857
Energy at 298.15K-192.240675
HF Energy-191.745832
Nuclear repulsion energy55.562871
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 CCD/6-311G*
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 2440 2330 85.85      
2 Σ 1101 1051 61.92      
3 Π 470 449 8.36      
3 Π 470 449 8.36      

Unscaled Zero Point Vibrational Energy (zpe) 2239.9 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 2139.4 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 CCD/6-311G*
B
0.35276

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

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 1.116
N3 0.000 0.000 -1.306

Atom - Atom Distances (Å)
  C1 F2 N3
C11.26601.1559
F21.26602.4220
N31.15592.4220

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 CCD/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.503      
2 F -0.169      
3 N -0.334      


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