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

using model chemistry: MP2/3-21G*

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 MP2/3-21G*
 hartrees
Energy at 0K-190.850950
Energy at 298.15K-190.850224
HF Energy-190.524402
Nuclear repulsion energy53.378308
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 MP2/3-21G*
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 1951 1856 11.23      
2 Σ 846 805 22.42      
3 Π 243 231 0.36      
3 Π 243 231 0.36      

Unscaled Zero Point Vibrational Energy (zpe) 1641.6 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 1561.6 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 MP2/3-21G*
B
0.33020

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.449
N2 0.000 0.000 -0.235
F3 0.000 0.000 1.149

Atom - Atom Distances (Å)
  C1 N2 F3
C11.21412.5988
N21.21411.3846
F32.59881.3846

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