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: MP3/cc-pVTZ

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 MP3/cc-pVTZ
 hartrees
Energy at 0K-192.234978
Energy at 298.15K-192.234276
HF Energy-191.654832
Nuclear repulsion energy56.457203
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 MP3/cc-pVTZ
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 2317 2189 17.98      
2 Σ 1040 982 63.19      
3 Π 233 221 0.10      
3 Π 233 221 0.10      

Unscaled Zero Point Vibrational Energy (zpe) 1911.7 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 1806.0 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 MP3/cc-pVTZ
B
0.36964

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.378
N2 0.000 0.000 -0.210
F3 0.000 0.000 1.082

Atom - Atom Distances (Å)
  C1 N2 F3
C11.16712.4595
N21.16711.2924
F32.45951.2924

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