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

using model chemistry: MP2=FULL/cc-pVDZ

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=FULL/cc-pVDZ
 hartrees
Energy at 0K-192.064377
Energy at 298.15K-192.063701
HF Energy-191.591141
Nuclear repulsion energy55.427717
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=FULL/cc-pVDZ
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 2099 1995 0.29      
2 Σ 968 920 63.98      
3 Π 248 236 0.02      
3 Π 248 236 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 1782.1 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 1693.7 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=FULL/cc-pVDZ
B
0.35628

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.408
N2 0.000 0.000 -0.206
F3 0.000 0.000 1.099

Atom - Atom Distances (Å)
  C1 N2 F3
C11.20232.5074
N21.20231.3050
F32.50741.3050

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