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

using model chemistry: QCISD/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 QCISD/6-31G(2df,p)
 hartrees
Energy at 0K-192.152301
Energy at 298.15K-192.151651
HF Energy-191.595932
Nuclear repulsion energy56.038862
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 QCISD/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 2240 2122 10.88      
2 Σ 1010 956 67.50      
3 Π 256 243 0.21      
3 Π 256 243 0.21      

Unscaled Zero Point Vibrational Energy (zpe) 1880.6 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 1781.6 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 QCISD/6-31G(2df,p)
B
0.36419

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

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 -0.210
F3 0.000 0.000 1.089

Atom - Atom Distances (Å)
  C1 N2 F3
C11.17922.4784
N21.17921.2992
F32.47841.2992

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