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

using model chemistry: B2PLYP=FULLultrafine/TZVP

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 B2PLYP=FULLultrafine/TZVP
 hartrees
Energy at 0K-192.464932
Energy at 298.15K 
HF Energy-192.283712
Nuclear repulsion energy55.816942
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 B2PLYP=FULLultrafine/TZVP
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 2177 2177 8.73      
2 Σ 948 948 82.79      
3 Π 173 173 1.24      
3 Π 173 173 1.24      

Unscaled Zero Point Vibrational Energy (zpe) 1735.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1735.4 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 B2PLYP=FULLultrafine/TZVP
B
0.36129

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.393
N2 0.000 0.000 -0.214
F3 0.000 0.000 1.095

Atom - Atom Distances (Å)
  C1 N2 F3
C11.17852.4874
N21.17851.3089
F32.48741.3089

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