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

using model chemistry: MP2/6-31G

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 MP2/6-31G
 hartrees
Energy at 0K-191.830504
Energy at 298.15K-191.829352
HF Energy-191.495306
Nuclear repulsion energy53.224755
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 MP2/6-31G
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 1927 1844 11.69      
2 Σ 810 775 44.30      
3 Π 109 104 1.27      
3 Π 109 104 1.27      

Unscaled Zero Point Vibrational Energy (zpe) 1477.3 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 1413.5 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 MP2/6-31G
B
0.32838

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.455
N2 0.000 0.000 -0.233
F3 0.000 0.000 1.151

Atom - Atom Distances (Å)
  C1 N2 F3
C11.22252.6068
N21.22251.3844
F32.60681.3844

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