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

using model chemistry: QCISD(TQ)/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 QCISD(TQ)/6-311+G(3df,2p)
 hartrees
Energy at 0K-192.268106
Energy at 298.15K-192.267360
HF Energy-191.648695
Nuclear repulsion energy55.813062
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(TQ)/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 2184 2184        
2 Σ 952 952        
3 Π 224 224        
3 Π 224 224        

Unscaled Zero Point Vibrational Energy (zpe) 1791.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1791.8 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 QCISD(TQ)/6-311+G(3df,2p)
B
0.36133

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.393
N2 0.000 0.000 -0.213
F3 0.000 0.000 1.094

Atom - Atom Distances (Å)
  C1 N2 F3
C11.18082.4877
N21.18081.3068
F32.48771.3068

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