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

using model chemistry: MP2/CEP-121G*

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-121G*
 hartrees
Energy at 0K-39.322237
Energy at 298.15K-39.321363
HF Energy-38.860841
Nuclear repulsion energy28.514443
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-121G*
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 2055 1958 2.91      
2 Σ 934 890 78.88      
3 Π 183 175 0.59      
3 Π 183 175 0.59      

Unscaled Zero Point Vibrational Energy (zpe) 1677.9 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 1598.7 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/CEP-121G*
B
0.34709

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.422
N2 0.000 0.000 -0.216
F3 0.000 0.000 1.116

Atom - Atom Distances (Å)
  C1 N2 F3
C11.20662.5385
N21.20661.3319
F32.53851.3319

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