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

using model chemistry: wB97X-D/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 wB97X-D/cc-pVDZ
 hartrees
Energy at 0K-192.475232
Energy at 298.15K-192.474526
HF Energy-192.475232
Nuclear repulsion energy 
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 wB97X-D/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 2261 2154 10.42      
2 Σ 1017 969 79.60      
3 Π 234 223 0.31      
3 Π 234 223 0.31      

Unscaled Zero Point Vibrational Energy (zpe) 1872.6 cm-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 1783.8 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 wB97X-D/cc-pVDZ
B
0.36481

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.389
N2 0.000 0.000 -0.207
F3 0.000 0.000 1.087

Atom - Atom Distances (Å)
  C1 N2 F3
C11.18232.4769
N21.18231.2946
F32.47691.2946

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 wB97X-D/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.060      
2 N 0.127      
3 F -0.066      


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 1.684 1.684
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.206 0.000 0.000
y 0.000 -15.206 0.000
z 0.000 0.000 -18.660
Traceless
 xyz
x 1.727 0.000 0.000
y 0.000 1.727 0.000
z 0.000 0.000 -3.454
Polar
3z2-r2-6.908
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 1.537 0.000 0.000
y 0.000 1.537 0.000
z 0.000 0.000 3.761


<r2> (average value of r2) Å2
<r2> 32.744
(<r2>)1/2 5.722