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

using model chemistry: QCISD/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-192.266788
Energy at 298.15K-192.266656
HF Energy-191.712278
Nuclear repulsion energy55.582579
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/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 2439 2311 85.81      
2 Σ 1115 1057 51.25      
3 Π 500 474 8.80      
3 Π 500 474 8.80      

Unscaled Zero Point Vibrational Energy (zpe) 2277.4 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 2157.6 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 QCISD/6-31G(2df,p)
B
0.35305

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.148
F2 0.000 0.000 1.115
N3 0.000 0.000 -1.306

Atom - Atom Distances (Å)
  C1 F2 N3
C11.26281.1585
F21.26282.4213
N31.15852.4213

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