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

using model chemistry: MP3/6-31G*

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 MP3/6-31G*
 hartrees
Energy at 0K-192.028940
Energy at 298.15K-192.028163
HF Energy-191.578791
Nuclear repulsion energy55.649611
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 MP3/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 2312 2170 19.80      
2 Σ 1020 957 55.87      
3 Π 212 199 0.29      
3 Π 212 199 0.29      

Unscaled Zero Point Vibrational Energy (zpe) 1877.4 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 1762.1 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 MP3/6-31G*
B
0.35911

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.396
N2 0.000 0.000 -0.216
F3 0.000 0.000 1.099

Atom - Atom Distances (Å)
  C1 N2 F3
C11.17942.4945
N21.17941.3151
F32.49451.3151

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