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

using model chemistry: CCSD/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/6-31G*
 hartrees
Energy at 0K-192.152795
Energy at 298.15K-192.152539
HF Energy-191.693034
Nuclear repulsion energy54.940627
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/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 2419 2284 70.33      
2 Σ 1083 1023 54.25      
3 Π 432 408 7.48      
3 Π 432 408 7.48      

Unscaled Zero Point Vibrational Energy (zpe) 2182.6 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 2061.0 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 CCSD/6-31G*
B
0.34487

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.152
F2 0.000 0.000 1.124
N3 0.000 0.000 -1.315

Atom - Atom Distances (Å)
  C1 F2 N3
C11.27601.1636
F21.27602.4396
N31.16362.4396

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