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

using model chemistry: B2PLYP/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 B2PLYP/6-31G(2df,p)
 hartrees
Energy at 0K-192.519449
Energy at 298.15K-192.519324
HF Energy-192.337722
Nuclear repulsion energy55.527105
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 B2PLYP/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 2383 2276 89.39      
2 Σ 1108 1058 49.82      
3 Π 505 482 7.96      
4 Π 505 482 7.96      

Unscaled Zero Point Vibrational Energy (zpe) 2250.3 cm-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 2149.0 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 B2PLYP/6-31G(2df,p)
B
0.35238

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.147
F2 0.000 0.000 1.113
N3 0.000 0.000 -1.305

Atom - Atom Distances (Å)
  C1 F2 N3
C11.26021.1579
F21.26022.4181
N31.15792.4181

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 B2PLYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.404      
2 F -0.013      
3 N -0.391      


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 2.297 2.297
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.797 0.000 0.000
y 0.000 -14.797 0.000
z 0.000 0.000 -18.648
Traceless
 xyz
x 1.926 0.000 0.000
y 0.000 1.926 0.000
z 0.000 0.000 -3.851
Polar
3z2-r2-7.703
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 1.599 0.000 0.000
y 0.000 1.599 0.000
z 0.000 0.000 3.335


<r2> (average value of r2) Å2
<r2> 33.353
(<r2>)1/2 5.775