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

using model chemistry: MP2=FULL/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 MP2=FULL/3-21G
 hartrees
Energy at 0K-190.975123
Energy at 298.15K-190.974748
HF Energy-190.629048
Nuclear repulsion energy53.645805
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 MP2=FULL/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 2149 2052 13.15      
2 Σ 1005 959 37.33      
3 Π 373 357 3.69      
3 Π 373 357 3.69      

Unscaled Zero Point Vibrational Energy (zpe) 1950.4 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 1862.3 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 MP2=FULL/3-21G
B
0.32877

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.159
F2 0.000 0.000 1.157
N3 0.000 0.000 -1.351

Atom - Atom Distances (Å)
  C1 F2 N3
C11.31531.1930
F21.31532.5083
N31.19302.5083

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 MP2=FULL/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.690      
2 F -0.317      
3 N -0.373      


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> 35.509
(<r2>)1/2 5.959