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

using model chemistry: BLYP/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 BLYP/TZVP
 hartrees
Energy at 0K-192.587237
Energy at 298.15K-192.586346
HF Energy-192.587237
Nuclear repulsion energy54.792199
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 BLYP/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 2086 2080 4.89      
2 Σ 830 828 117.91      
3 Π 185 185 2.48      
3 Π 185 185 2.48      

Unscaled Zero Point Vibrational Energy (zpe) 1642.8 cm-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 1638.7 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 BLYP/TZVP
B
0.34803

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.415
N2 0.000 0.000 -0.225
F3 0.000 0.000 1.118

Atom - Atom Distances (Å)
  C1 N2 F3
C11.18972.5325
N21.18971.3428
F32.53251.3428

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 BLYP/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.052      
2 N 0.069      
3 F -0.017      


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 1.477 1.477
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.731 0.000 0.000
y 0.000 -15.731 0.000
z 0.000 0.000 -19.083
Traceless
 xyz
x 1.676 0.000 0.000
y 0.000 1.676 0.000
z 0.000 0.000 -3.352
Polar
3z2-r2-6.704
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 1.875 0.000 0.000
y 0.000 1.875 0.000
z 0.000 0.000 4.675


<r2> (average value of r2) Å2
<r2> 34.131
(<r2>)1/2 5.842