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

using model chemistry: TPSSh/6-311+G(3df,2p)

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 TPSSh/6-311+G(3df,2p)
 hartrees
Energy at 0K-192.597081
Energy at 298.15K-192.596394
HF Energy-192.597081
Nuclear repulsion energy55.898653
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 TPSSh/6-311+G(3df,2p)
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 2185 2185 7.61      
2 Σ 954 954 103.55      
3 Π 245 245 1.10      
3 Π 245 245 1.10      

Unscaled Zero Point Vibrational Energy (zpe) 1814.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1814.6 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 TPSSh/6-311+G(3df,2p)
B
0.36235

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-311+G(3df,2p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.391
N2 0.000 0.000 -0.213
F3 0.000 0.000 1.093

Atom - Atom Distances (Å)
  C1 N2 F3
C11.17772.4839
N21.17771.3062
F32.48391.3062

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 TPSSh/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.363      
2 N -0.146      
3 F -0.217      


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 1.726 1.726
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.328 0.000 0.000
y 0.000 2.328 0.000
z 0.000 0.000 4.506


<r2> (average value of r2) Å2
<r2> 33.092
(<r2>)1/2 5.753