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

using model chemistry: CISD/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 CISD/6-31G(2df,p)
 hartrees
Energy at 0K-192.210163
Energy at 298.15K-192.210096
Nuclear repulsion energy56.121422
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 CISD/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 2551 2551 111.93      
2 Σ 1165 1165 51.70      
3 Π 540 540 12.15      
3 Π 540 540 12.15      

Unscaled Zero Point Vibrational Energy (zpe) 2398.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2398.1 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 CISD/6-31G(2df,p)
B
0.35990

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/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 1.105
N3 0.000 0.000 -1.293

Atom - Atom Distances (Å)
  C1 F2 N3
C11.25251.1454
F21.25252.3979
N31.14542.3979

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 CISD/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.468      
2 F -0.110      
3 N -0.358      


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> 32.985
(<r2>)1/2 5.743