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

using model chemistry: CBS-Q

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 CBS-Q
 hartrees
Energy at 0K-192.314728
Energy at 298.15K-192.310342
HF Energy-191.578486
Nuclear repulsion energy57.258679
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 CBS-Q
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 2516 2516 40.15      
2 Σ 1148 1148 59.01      
3 Π 243 243 0.48      
3 Π 243 243 0.48      

Unscaled Zero Point Vibrational Energy (zpe) 2074.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2074.3 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 CBS-Q
B
0.35744

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.360
N2 0.000 0.000 -0.207
F3 0.000 0.000 1.067

Atom - Atom Distances (Å)
  C1 N2 F3
C11.15312.4269
N21.15311.2738
F32.42691.2738

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