return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CNF (iso cyanogen fluoride)

using model chemistry: CCSD=FULL/6-31G*

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=FULL/6-31G*
 hartrees
Energy at 0K-192.049350
Energy at 298.15K-192.048577
HF Energy-191.577421
Nuclear repulsion energy55.340609
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=FULL/6-31G*
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 2241 2129 14.92      
2 Σ 974 925 62.11      
3 Π 216 205 0.54      
3 Π 216 205 0.54      

Unscaled Zero Point Vibrational Energy (zpe) 1823.8 cm-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 1732.2 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=FULL/6-31G*
B
0.35513

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.404
N2 0.000 0.000 -0.218
F3 0.000 0.000 1.105

Atom - Atom Distances (Å)
  C1 N2 F3
C11.18592.5084
N21.18591.3226
F32.50841.3226

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