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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-192.454057
Energy at 298.15K-192.453480
HF Energy-192.454057
Nuclear repulsion energy56.050721
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 2318 2195 15.32      
2 Σ 1050 995 65.30      
3 Π 284 269 0.18      
3 Π 284 269 0.18      

Unscaled Zero Point Vibrational Energy (zpe) 1968.1 cm-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 1863.7 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 M06-2X/6-31G*
B
0.36434

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 -1.388
N2 0.000 0.000 -0.212
F3 0.000 0.000 1.090

Atom - Atom Distances (Å)
  C1 N2 F3
C11.17622.4774
N21.17621.3012
F32.47741.3012

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 0.069      
2 N 0.086      
3 F -0.155      


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 1.578 1.578
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.104 0.000 0.000
y 0.000 -15.104 0.000
z 0.000 0.000 -18.285
Traceless
 xyz
x 1.591 0.000 0.000
y 0.000 1.591 0.000
z 0.000 0.000 -3.181
Polar
3z2-r2-6.363
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 1.505 0.000 0.000
y 0.000 1.505 0.000
z 0.000 0.000 3.646


<r2> (average value of r2) Å2
<r2> 32.651
(<r2>)1/2 5.714