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

using model chemistry: B3LYP/6-311G**

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/6-311G**
 hartrees
Energy at 0K-192.578734
Energy at 298.15K-192.577955
HF Energy-192.578734
Nuclear repulsion energy55.884311
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/6-311G**
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 2214 2140 10.49      
2 Σ 964 932 85.15      
3 Π 212 205 0.68      
3 Π 212 205 0.68      

Unscaled Zero Point Vibrational Energy (zpe) 1800.4 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 1740.6 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/6-311G**
B
0.36216

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G**

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 -0.214
F3 0.000 0.000 1.094

Atom - Atom Distances (Å)
  C1 N2 F3
C11.17722.4845
N21.17721.3072
F32.48451.3072

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/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.030      
2 N 0.083      
3 F -0.114      


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 1.634 1.634
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.391 0.000 0.000
y 0.000 -15.391 0.000
z 0.000 0.000 -18.954
Traceless
 xyz
x 1.781 0.000 0.000
y 0.000 1.781 0.000
z 0.000 0.000 -3.563
Polar
3z2-r2-7.125
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 1.618 0.000 0.000
y 0.000 1.618 0.000
z 0.000 0.000 3.915


<r2> (average value of r2) Å2
<r2> 33.045
(<r2>)1/2 5.748