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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-192.177835
Energy at 298.15K-192.177596
HF Energy-191.702785
Nuclear repulsion energy54.600850
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/cc-pVDZ
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 2253 2146 63.20      
2 Σ 1049 1000 61.17      
3 Π 439 418 5.15      
3 Π 439 418 5.15      

Unscaled Zero Point Vibrational Energy (zpe) 2090.3 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 1991.0 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/cc-pVDZ
B
0.34076

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.146
F2 0.000 0.000 1.133
N3 0.000 0.000 -1.332

Atom - Atom Distances (Å)
  C1 F2 N3
C11.27891.1864
F21.27892.4653
N31.18642.4653

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/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.327      
2 F -0.118      
3 N -0.209      


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> 0.000
(<r2>)1/2 0.000