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

using model chemistry: MP3=FULL/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=FULL/6-31G**
 hartrees
Energy at 0K-192.038855
Energy at 298.15K-192.038121
HF Energy-191.579059
Nuclear repulsion energy55.719870
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/6-31G**
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 2320 2320 19.34      
2 Σ 1022 1022 55.76      
3 Π 226 226 0.25      
3 Π 226 226 0.25      

Unscaled Zero Point Vibrational Energy (zpe) 1896.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1896.5 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 MP3=FULL/6-31G**
B
0.36001

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.394
N2 0.000 0.000 -0.216
F3 0.000 0.000 1.097

Atom - Atom Distances (Å)
  C1 N2 F3
C11.17802.4914
N21.17801.3134
F32.49141.3134

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