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

using model chemistry: MP2/CEP-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/CEP-31G*
 hartrees
Energy at 0K-39.288171
Energy at 298.15K-39.287355
HF Energy-38.854217
Nuclear repulsion energy28.422528
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/CEP-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 2071 1966 1.25      
2 Σ 941 893 76.02      
3 Π 204 194 0.72      
3 Π 204 194 0.72      

Unscaled Zero Point Vibrational Energy (zpe) 1710.0 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 1623.5 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/CEP-31G*
B
0.34472

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.429
N2 0.000 0.000 -0.213
F3 0.000 0.000 1.119

Atom - Atom Distances (Å)
  C1 N2 F3
C11.21582.5480
N21.21581.3322
F32.54801.3322

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