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

using model chemistry: wB97X-D/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 wB97X-D/6-31G*
 hartrees
Energy at 0K-192.459376
Energy at 298.15K-192.458664
HF Energy-192.459376
Nuclear repulsion energy 
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 wB97X-D/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 2273 2156 11.34      
2 Σ 1022 969 74.53      
3 Π 235 223 0.46      
3 Π 235 223 0.46      

Unscaled Zero Point Vibrational Energy (zpe) 1882.0 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 1785.1 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 wB97X-D/6-31G*
B
0.36313

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.391
N2 0.000 0.000 -0.211
F3 0.000 0.000 1.091

Atom - Atom Distances (Å)
  C1 N2 F3
C11.18032.4819
N21.18031.3016
F32.48191.3016

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 wB97X-D/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.056      
2 N 0.098      
3 F -0.154      


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 1.640 1.640
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.060 0.000 0.000
y 0.000 -15.060 0.000
z 0.000 0.000 -18.279
Traceless
 xyz
x 1.609 0.000 0.000
y 0.000 1.609 0.000
z 0.000 0.000 -3.218
Polar
3z2-r2-6.436
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 1.536 0.000 0.000
y 0.000 1.536 0.000
z 0.000 0.000 3.755


<r2> (average value of r2) Å2
<r2> 32.707
(<r2>)1/2 5.719