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

using model chemistry: MP2/STO-3G

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/STO-3G
 hartrees
Energy at 0K-189.306036
Energy at 298.15K-189.305588
HF Energy-189.106780
Nuclear repulsion energy52.387713
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/STO-3G
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 2130 1857 0.01      
2 Σ 1020 889 16.35      
3 Π 386 336 3.12      
3 Π 386 336 3.12      

Unscaled Zero Point Vibrational Energy (zpe) 1960.7 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 1709.5 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/STO-3G
B
0.31370

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.152
F2 0.000 0.000 1.181
N3 0.000 0.000 -1.388

Atom - Atom Distances (Å)
  C1 F2 N3
C11.33311.2363
F21.33312.5694
N31.23632.5694

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/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.196      
2 F -0.041      
3 N -0.155      


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> 35.448
(<r2>)1/2 5.954