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

using model chemistry: SVWN/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 SVWN/3-21G
 hartrees
Energy at 0K-190.605645
Energy at 298.15K-190.605409
HF Energy-190.605645
Nuclear repulsion energy54.620066
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 SVWN/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 2350 2307 44.58      
2 Σ 1078 1059 31.68      
3 Π 440 432 2.15      
3 Π 440 432 2.15      

Unscaled Zero Point Vibrational Energy (zpe) 2153.7 cm-1
Scaled (by 0.9819) Zero Point Vibrational Energy (zpe) 2114.7 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 SVWN/3-21G
B
0.34085

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.155
F2 0.000 0.000 1.136
N3 0.000 0.000 -1.328

Atom - Atom Distances (Å)
  C1 F2 N3
C11.29031.1733
F21.29032.4637
N31.17332.4637

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