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

using model chemistry: BLYP/6-31G*

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 BLYP/6-31G*
 hartrees
Energy at 0K-192.610056
Energy at 298.15K-192.609775
HF Energy-192.610056
Nuclear repulsion energy54.608293
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 BLYP/6-31G*
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 2313 2294 83.75      
2 Σ 1043 1035 50.14      
3 Π 422 419 3.84      
3 Π 422 419 3.84      

Unscaled Zero Point Vibrational Energy (zpe) 2100.0 cm-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 2083.0 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 BLYP/6-31G*
B
0.34075

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.153
F2 0.000 0.000 1.135
N3 0.000 0.000 -1.329

Atom - Atom Distances (Å)
  C1 F2 N3
C11.28791.1764
F21.28792.4643
N31.17642.4643

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 BLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.465      
2 F -0.119      
3 N -0.346      


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 2.209 2.209
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.810 0.000 0.000
y 0.000 -14.810 0.000
z 0.000 0.000 -18.381
Traceless
 xyz
x 1.785 0.000 0.000
y 0.000 1.785 0.000
z 0.000 0.000 -3.570
Polar
3z2-r2-7.140
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 1.320 0.000 0.000
y 0.000 1.320 0.000
z 0.000 0.000 3.437


<r2> (average value of r2) Å2
<r2> 34.098
(<r2>)1/2 5.839