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

using model chemistry: CCSD(T)/6-311G**

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)/6-311G**
 hartrees
Energy at 0K-192.154793
Energy at 298.15K-192.153955
HF Energy-191.627073
Nuclear repulsion energy55.516621
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)/6-311G**
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 2142 2066        
2 Σ 942 909        
3 Π 193 186        
3 Π 193 186        

Unscaled Zero Point Vibrational Energy (zpe) 1734.7 cm-1
Scaled (by 0.9647) Zero Point Vibrational Energy (zpe) 1673.5 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)/6-311G**
B
0.35736

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.402
N2 0.000 0.000 -0.212
F3 0.000 0.000 1.100

Atom - Atom Distances (Å)
  C1 N2 F3
C11.19082.5020
N21.19081.3112
F32.50201.3112

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