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

using model chemistry: M06-2X/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-192.477594
Energy at 298.15K-192.477031
HF Energy-192.477594
Nuclear repulsion energy56.172500
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/cc-pVDZ
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 2302 2302 14.57      
2 Σ 1044 1044 69.93      
3 Π 287 287 0.07      
3 Π 287 287 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 1959.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1959.4 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/cc-pVDZ
B
0.36593

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.386
N2 0.000 0.000 -0.208
F3 0.000 0.000 1.086

Atom - Atom Distances (Å)
  C1 N2 F3
C11.17822.4728
N21.17821.2946
F32.47281.2946

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/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.059      
2 N 0.132      
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 1.620 1.620
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.240 0.000 0.000
y 0.000 -15.240 0.000
z 0.000 0.000 -18.671
Traceless
 xyz
x 1.716 0.000 0.000
y 0.000 1.716 0.000
z 0.000 0.000 -3.431
Polar
3z2-r2-6.863
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 1.501 0.000 0.000
y 0.000 1.501 0.000
z 0.000 0.000 3.639


<r2> (average value of r2) Å2
<r2> 32.691
(<r2>)1/2 5.718