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

using model chemistry: MP4/6-31G(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 MP4/6-31G(2df,p)
 hartrees
Energy at 0K-192.293032
Energy at 298.15K-192.292855
Nuclear repulsion energy55.170529
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 MP4/6-31G(2df,p)
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 2296 2296        
2 Σ 1078 1078        
3 Π 475 475        
3 Π 475 475        

Unscaled Zero Point Vibrational Energy (zpe) 2161.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2161.7 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 MP4/6-31G(2df,p)
B
0.34783

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.145
F2 0.000 0.000 1.122
N3 0.000 0.000 -1.318

Atom - Atom Distances (Å)
  C1 F2 N3
C11.26691.1731
F21.26692.4400
N31.17312.4400

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
Charges from optimized geometry at MP4/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.479      
2 F -0.117      
3 N -0.362      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 33.831
(<r2>)1/2 5.816