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

using model chemistry: B3LYP/SDD

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 B3LYP/SDD
 hartrees
Energy at 0K-192.612584
Energy at 298.15K-192.612352
Nuclear repulsion energy53.927560
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 B3LYP/SDD
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 2314 2224 70.64      
2 Σ 992 954 43.42      
3 Π 453 436 4.18      
3 Π 453 436 4.18      

Unscaled Zero Point Vibrational Energy (zpe) 2106.5 cm-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 2024.9 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 B3LYP/SDD
B
0.33212

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/SDD

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.162
F2 0.000 0.000 1.152
N3 0.000 0.000 -1.343

Atom - Atom Distances (Å)
  C1 F2 N3
C11.31411.1810
F21.31412.4950
N31.18102.4950

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 B3LYP/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.171      
2 F -0.115      
3 N -0.056      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 1.655 1.655
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.097 0.000 0.000
y 0.000 -15.097 0.000
z 0.000 0.000 -20.091
Traceless
 xyz
x 2.497 0.000 0.000
y 0.000 2.497 0.000
z 0.000 0.000 -4.994
Polar
3z2-r2-9.989
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.229 0.000 0.000
y 0.000 1.229 0.000
z 0.000 0.000 3.603


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000