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

using model chemistry: M06-2X/6-31G

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 M06-2X/6-31G
 hartrees
Energy at 0K-192.393325
Energy at 298.15K-192.392668
HF Energy-192.393325
Nuclear repulsion energy54.843631
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 M06-2X/6-31G
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 2223 2223 43.47      
2 Σ 963 963 43.30      
3 Π 258 258 2.20      
3 Π 258 258 2.20      

Unscaled Zero Point Vibrational Energy (zpe) 1850.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1850.2 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 M06-2X/6-31G
B
0.34867

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.413
N2 0.000 0.000 -0.225
F3 0.000 0.000 1.117

Atom - Atom Distances (Å)
  C1 N2 F3
C11.18742.5300
N21.18741.3426
F32.53001.3426

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 M06-2X/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.207      
2 N -0.026      
3 F -0.182      


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 1.041 1.041
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.260 0.000 0.000
y 0.000 -15.260 0.000
z 0.000 0.000 -18.967
Traceless
 xyz
x 1.854 0.000 0.000
y 0.000 1.854 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 1.352 0.000 0.000
y 0.000 1.352 0.000
z 0.000 0.000 3.803


<r2> (average value of r2) Å2
<r2> 33.868
(<r2>)1/2 5.820