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All results from a given calculation for FCN (Cyanogen fluoride)

using model chemistry: MP2/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 MP2/cc-pVTZ
 hartrees
Energy at 0K-192.357433
Energy at 298.15K-192.357231
HF Energy-191.766090
Nuclear repulsion energy55.188213
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/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 2276 2161 75.81      
2 Σ 1073 1019 58.62      
3 Π 457 434 6.58      
3 Π 457 434 6.58      

Unscaled Zero Point Vibrational Energy (zpe) 2131.3 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 2023.7 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 MP2/cc-pVTZ
B
0.34811

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.146
F2 0.000 0.000 1.122
N3 0.000 0.000 -1.317

Atom - Atom Distances (Å)
  C1 F2 N3
C11.26771.1712
F21.26772.4389
N31.17122.4389

picture of Cyanogen fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 N3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability