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

using model chemistry: PBEPBEultrafine/6-31G*

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 PBEPBEultrafine/6-31G*
 hartrees
Energy at 0K-192.436742
Energy at 298.15K-192.436493
Nuclear repulsion energy54.768125
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 PBEPBEultrafine/6-31G*
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 2339 2300 89.11      
2 Σ 1065 1047 51.35      
3 Π 438 431 3.95      
3 Π 438 431 3.95      

Unscaled Zero Point Vibrational Energy (zpe) 2139.6 cm-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 2104.3 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 PBEPBEultrafine/6-31G*
B
0.34279

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/6-31G*

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 1.131
N3 0.000 0.000 -1.326

Atom - Atom Distances (Å)
  C1 F2 N3
C11.28121.1762
F21.28122.4573
N31.17622.4573

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 PBEPBEultrafine/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.461      
2 F -0.112      
3 N -0.350      


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 2.258 2.258
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.827 0.000 0.000
y 0.000 -14.827 0.000
z 0.000 0.000 -18.282
Traceless
 xyz
x 1.728 0.000 0.000
y 0.000 1.728 0.000
z 0.000 0.000 -3.455
Polar
3z2-r2-6.910
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 1.323 0.000 0.000
y 0.000 1.323 0.000
z 0.000 0.000 3.443


<r2> (average value of r2) Å2
<r2> 33.942
(<r2>)1/2 5.826