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

using model chemistry: B3PW91/3-21G

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 B3PW91/3-21G
 hartrees
Energy at 0K-191.393644
Energy at 298.15K-191.393073
HF Energy-191.393644
Nuclear repulsion energy54.244325
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 B3PW91/3-21G
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 2137 2054 18.21      
2 Σ 892 857 41.08      
3 Π 297 286 1.89      
3 Π 297 286 1.89      

Unscaled Zero Point Vibrational Energy (zpe) 1811.3 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 1741.0 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 B3PW91/3-21G
B
0.34098

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.426
N2 0.000 0.000 -0.232
F3 0.000 0.000 1.131

Atom - Atom Distances (Å)
  C1 N2 F3
C11.19362.5572
N21.19361.3636
F32.55721.3636

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 B3PW91/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.309      
2 N -0.205      
3 F -0.103      


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 1.340 1.340
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.167 0.000 0.000
y 0.000 -15.167 0.000
z 0.000 0.000 -18.494
Traceless
 xyz
x 1.664 0.000 0.000
y 0.000 1.664 0.000
z 0.000 0.000 -3.327
Polar
3z2-r2-6.654
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 1.225 0.000 0.000
y 0.000 1.225 0.000
z 0.000 0.000 3.805


<r2> (average value of r2) Å2
<r2> 34.261
(<r2>)1/2 5.853