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

using model chemistry: CCD/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 CCD/6-311G*
 hartrees
Energy at 0K-192.126925
Energy at 298.15K-192.126184
HF Energy-191.630121
Nuclear repulsion energy56.142629
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 CCD/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 2263 2162 15.41      
2 Σ 1020 974 57.70      
3 Π 222 212 0.09      
3 Π 222 212 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 1864.1 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 1780.4 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 CCD/6-311G*
B
0.36554

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.386
N2 0.000 0.000 -0.210
F3 0.000 0.000 1.087

Atom - Atom Distances (Å)
  C1 N2 F3
C11.17682.4738
N21.17681.2969
F32.47381.2969

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