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

using model chemistry: TPSSh/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 TPSSh/6-31G**
 hartrees
Energy at 0K-192.525226
Energy at 298.15K-192.524527
HF Energy-192.525226
Nuclear repulsion energy55.343504
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/6-31G**
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 2187 2097 4.82      
2 Σ 953 913 88.98      
3 Π 243 233 0.92      
3 Π 243 233 0.92      

Unscaled Zero Point Vibrational Energy (zpe) 1812.9 cm-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 1738.0 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/6-31G**
B
0.35519

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.405
N2 0.000 0.000 -0.215
F3 0.000 0.000 1.104

Atom - Atom Distances (Å)
  C1 N2 F3
C11.18952.5088
N21.18951.3193
F32.50881.3193

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/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.061      
2 N 0.085      
3 F -0.146      


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 1.627 1.627
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 1.541 0.000 0.000
y 0.000 1.541 0.000
z 0.000 0.000 3.977


<r2> (average value of r2) Å2
<r2> 33.193
(<r2>)1/2 5.761