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

using model chemistry: CCD/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 CCD/6-311+G(3df,2p)
 hartrees
Energy at 0K-192.234894
Energy at 298.15K-192.234227
HF Energy-191.651407
Nuclear repulsion energy56.464992
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 CCD/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 2283 2153 17.51      
2 Σ 1038 979 64.55      
3 Π 247 233 0.16      
3 Π 247 233 0.16      

Unscaled Zero Point Vibrational Energy (zpe) 1907.0 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 1798.5 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 CCD/6-311+G(3df,2p)
B
0.36975

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.378
N2 0.000 0.000 -0.209
F3 0.000 0.000 1.081

Atom - Atom Distances (Å)
  C1 N2 F3
C11.16902.4595
N21.16901.2905
F32.45951.2905

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