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

using model chemistry: CCSD=FULL/6-31G(2df,p)

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 CCSD=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-192.170629
Energy at 298.15K-192.170154
HF Energy-191.597200
Nuclear repulsion energy56.323902
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 CCSD=FULL/6-31G(2df,p)
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 2286 2152 11.50      
2 Σ 1029 969 62.96      
3 Π 326 307 0.07      
3 Π 326 307 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 1982.9 cm-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 1867.1 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 CCSD=FULL/6-31G(2df,p)
B
0.36790

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.381
N2 0.000 0.000 -0.210
F3 0.000 0.000 1.084

Atom - Atom Distances (Å)
  C1 N2 F3
C11.17142.4656
N21.17141.2942
F32.46561.2942

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