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

using model chemistry: CCD/aug-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 CCD/aug-cc-pVTZ
 hartrees
Energy at 0K-192.361574
Energy at 298.15K-192.361414
HF Energy-191.772242
Nuclear repulsion energy55.693519
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 CCD/aug-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 2434 2330 98.32      
2 Σ 1111 1063 59.96      
3 Π 479 459 8.49      
3 Π 479 459 8.49      

Unscaled Zero Point Vibrational Energy (zpe) 2251.9 cm-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 2155.0 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 CCD/aug-cc-pVTZ
B
0.35441

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.151
F2 0.000 0.000 1.114
N3 0.000 0.000 -1.303

Atom - Atom Distances (Å)
  C1 F2 N3
C11.26411.1521
F21.26412.4162
N31.15212.4162

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