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

using model chemistry: MP3=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 MP3=FULL/cc-pVDZ
 hartrees
Energy at 0K-192.066118
Energy at 298.15K-192.065409
HF Energy-191.594460
Nuclear repulsion energy55.922072
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=FULL/cc-pVDZ
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 2292 2155 17.28      
2 Σ 1017 957 59.12      
3 Π 233 219 0.09      
3 Π 233 219 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 1887.5 cm-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 1774.8 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=FULL/cc-pVDZ
B
0.36268

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.392
N2 0.000 0.000 -0.210
F3 0.000 0.000 1.091

Atom - Atom Distances (Å)
  C1 N2 F3
C11.18292.4837
N21.18291.3008
F32.48371.3008

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