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

using model chemistry: B3LYP/TZVP

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 B3LYP/TZVP
 hartrees
Energy at 0K-192.599944
Energy at 298.15K-192.599107
HF Energy-192.599944
Nuclear repulsion energy55.903021
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 B3LYP/TZVP
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 2227 2150 13.69      
2 Σ 952 919 89.33      
3 Π 193 186 1.57      
3 Π 193 186 1.57      

Unscaled Zero Point Vibrational Energy (zpe) 1782.3 cm-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 1720.6 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 B3LYP/TZVP
B
0.36238

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.389
N2 0.000 0.000 -0.216
F3 0.000 0.000 1.094

Atom - Atom Distances (Å)
  C1 N2 F3
C11.17312.4831
N21.17311.3100
F32.48311.3100

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 B3LYP/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.051      
2 N 0.069      
3 F -0.018      


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 1.614 1.614
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.580 0.000 0.000
y 0.000 -15.580 0.000
z 0.000 0.000 -19.287
Traceless
 xyz
x 1.853 0.000 0.000
y 0.000 1.853 0.000
z 0.000 0.000 -3.707
Polar
3z2-r2-7.414
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 1.830 0.000 0.000
y 0.000 1.830 0.000
z 0.000 0.000 4.220


<r2> (average value of r2) Å2
<r2> 33.178
(<r2>)1/2 5.760