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

using model chemistry: LSDA/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 LSDA/6-311G**
 hartrees
Energy at 0K-191.601192
Energy at 298.15K-191.600591
HF Energy-191.601192
Nuclear repulsion energy56.152165
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 LSDA/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 2180 2153 0.45      
2 Σ 971 959 113.96      
3 Π 277 273 0.53      
3 Π 277 273 0.53      

Unscaled Zero Point Vibrational Energy (zpe) 1851.8 cm-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 1829.1 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 LSDA/6-311G**
B
0.36567

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.388
N2 0.000 0.000 -0.206
F3 0.000 0.000 1.086

Atom - Atom Distances (Å)
  C1 N2 F3
C11.18262.4743
N21.18261.2917
F32.47431.2917

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 LSDA/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.002      
2 N 0.091      
3 F -0.089      


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 1.811 1.811
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.495 0.000 0.000
y 0.000 -15.495 0.000
z 0.000 0.000 -19.013
Traceless
 xyz
x 1.759 0.000 0.000
y 0.000 1.759 0.000
z 0.000 0.000 -3.517
Polar
3z2-r2-7.034
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 1.652 0.000 0.000
y 0.000 1.652 0.000
z 0.000 0.000 4.060


<r2> (average value of r2) Å2
<r2> 32.885
(<r2>)1/2 5.735