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

using model chemistry: CCSD(T)=FULL/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 CCSD(T)=FULL/TZVP
 hartrees
Energy at 0K-192.226616
Energy at 298.15K-192.225504
HF Energy-191.648153
Nuclear repulsion energy55.489022
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 CCSD(T)=FULL/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 2159 2064        
2 Σ 919 879        
3 Π 110 105        
3 Π 110 105        

Unscaled Zero Point Vibrational Energy (zpe) 1649.0 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 1576.5 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 CCSD(T)=FULL/TZVP
B
0.35712

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.400
N2 0.000 0.000 -0.216
F3 0.000 0.000 1.102

Atom - Atom Distances (Å)
  C1 N2 F3
C11.18352.5016
N21.18351.3181
F32.50161.3181

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