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All results from a given calculation for CNF (iso cyanogen fluoride)

using model chemistry: LSDA/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 LSDA/6-31G(2df,p)
 hartrees
Energy at 0K-191.557851
Energy at 298.15K-191.557371
HF Energy-191.557851
Nuclear repulsion energy56.285221
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 LSDA/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 2207 2172 0.09      
2 Σ 1013 997 99.85      
3 Π 324 319 0.09      
3 Π 324 319 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 1934.3 cm-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 1903.4 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 LSDA/6-31G(2df,p)
B
0.36739

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.387
N2 0.000 0.000 -0.203
F3 0.000 0.000 1.082

Atom - Atom Distances (Å)
  C1 N2 F3
C11.18402.4692
N21.18401.2852
F32.46921.2852

picture of iso cyanogen fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 F3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.278      
2 N 0.300      
3 F -0.022      


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 1.986 1.986
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.149 0.000 0.000
y 0.000 -15.149 0.000
z 0.000 0.000 -18.470
Traceless
 xyz
x 1.660 0.000 0.000
y 0.000 1.660 0.000
z 0.000 0.000 -3.321
Polar
3z2-r2-6.642
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 1.819 0.000 0.000
y 0.000 1.819 0.000
z 0.000 0.000 4.011


<r2> (average value of r2) Å2
<r2> 32.524
(<r2>)1/2 5.703