return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: QCISD/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 QCISD/6-311G*
 hartrees
Energy at 0K-192.136312
Energy at 298.15K-192.135498
HF Energy-191.628674
Nuclear repulsion energy55.820679
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 QCISD/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 2196 2103 13.41      
2 Σ 980 938 70.69      
3 Π 200 191 0.43      
3 Π 200 191 0.43      

Unscaled Zero Point Vibrational Energy (zpe) 1787.5 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 1711.4 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 QCISD/6-311G*
B
0.36136

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.395
N2 0.000 0.000 -0.210
F3 0.000 0.000 1.093

Atom - Atom Distances (Å)
  C1 N2 F3
C11.18422.4881
N21.18421.3039
F32.48811.3039

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