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

using model chemistry: M06-2X/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 M06-2X/6-31G(2df,p)
 hartrees
Energy at 0K-192.580955
Energy at 298.15K-192.580884
HF Energy-192.580955
Nuclear repulsion energy55.895557
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 M06-2X/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 2515 2395 113.22      
2 Σ 1152 1098 50.14      
3 Π 539 513 11.04      
3 Π 539 513 11.04      

Unscaled Zero Point Vibrational Energy (zpe) 2372.3 cm-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 2259.4 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 M06-2X/6-31G(2df,p)
B
0.35699

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/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 1.109
N3 0.000 0.000 -1.298

Atom - Atom Distances (Å)
  C1 F2 N3
C11.25891.1486
F21.25892.4075
N31.14862.4075

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 M06-2X/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.452      
2 F -0.031      
3 N -0.421      


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 2.255 2.255
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.768 0.000 0.000
y 0.000 -14.768 0.000
z 0.000 0.000 -18.543
Traceless
 xyz
x 1.888 0.000 0.000
y 0.000 1.888 0.000
z 0.000 0.000 -3.775
Polar
3z2-r2-7.551
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 1.577 0.000 0.000
y 0.000 1.577 0.000
z 0.000 0.000 3.230


<r2> (average value of r2) Å2
<r2> 33.017
(<r2>)1/2 5.746