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

using model chemistry: BLYP/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 BLYP/3-21G*
 hartrees
Energy at 0K-191.451952
Energy at 298.15K-191.451324
HF Energy-191.451952
Nuclear repulsion energy53.127897
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/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 1998 1985 4.32      
2 Σ 795 790 56.59      
3 Π 287 285 2.26      
3 Π 287 285 2.26      

Unscaled Zero Point Vibrational Energy (zpe) 1683.3 cm-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 1672.3 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/3-21G*
B
0.32689

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.453
N2 0.000 0.000 -0.243
F3 0.000 0.000 1.157

Atom - Atom Distances (Å)
  C1 N2 F3
C11.20972.6101
N21.20971.4004
F32.61011.4004

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/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.264      
2 N -0.192      
3 F -0.073      


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 1.338 1.338
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.154 0.000 0.000
y 0.000 -15.154 0.000
z 0.000 0.000 -18.121
Traceless
 xyz
x 1.484 0.000 0.000
y 0.000 1.484 0.000
z 0.000 0.000 -2.967
Polar
3z2-r2-5.934
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 1.212 0.000 0.000
y 0.000 1.212 0.000
z 0.000 0.000 4.141


<r2> (average value of r2) Å2
<r2> 35.213
(<r2>)1/2 5.934