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

using model chemistry: B2PLYP=FULL/STO-3G

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=FULL/STO-3G
 hartrees
Energy at 0K-189.682963
Energy at 298.15K-189.682294
HF Energy-189.619491
Nuclear repulsion energy53.223939
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=FULL/STO-3G
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 2149 2149 27.23      
2 Σ 1018 1018 12.57      
3 Π 284 284 1.05      
3 Π 284 284 1.05      

Unscaled Zero Point Vibrational Energy (zpe) 1867.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1867.7 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=FULL/STO-3G
B
0.32844

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.458
N2 0.000 0.000 -0.229
F3 0.000 0.000 1.150

Atom - Atom Distances (Å)
  C1 N2 F3
C11.22882.6076
N21.22881.3789
F32.60761.3789

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