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

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-191.989083
Energy at 298.15K-191.988350
HF Energy-191.579994
Nuclear repulsion energy56.002870
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 CID/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 2356 2176 21.96      
2 Σ 1053 973 54.89      
3 Π 225 208 0.30      
3 Π 225 208 0.30      

Unscaled Zero Point Vibrational Energy (zpe) 1929.4 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 1782.2 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 CID/6-31G*
B
0.36369

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.387
N2 0.000 0.000 -0.214
F3 0.000 0.000 1.092

Atom - Atom Distances (Å)
  C1 N2 F3
C11.17282.4789
N21.17281.3061
F32.47891.3061

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