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

using model chemistry: B3LYP/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 B3LYP/STO-3G
 hartrees
Energy at 0K-189.986000
Energy at 298.15K-189.985602
Nuclear repulsion energy53.041158
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/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 2377 2121 8.32      
2 Σ 1068 953 12.19      
3 Π 407 363 2.45      
3 Π 407 363 2.45      

Unscaled Zero Point Vibrational Energy (zpe) 2128.8 cm-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 1899.8 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/STO-3G
B
0.32142

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.159
F2 0.000 0.000 1.170
N3 0.000 0.000 -1.367

Atom - Atom Distances (Å)
  C1 F2 N3
C11.32921.2078
F21.32922.5370
N31.20782.5370

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/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.156      
2 F 0.020      
3 N -0.176      


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 2.113 2.113
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.478 0.000 0.000
y 0.000 -13.478 0.000
z 0.000 0.000 -16.828
Traceless
 xyz
x 1.675 0.000 0.000
y 0.000 1.675 0.000
z 0.000 0.000 -3.350
Polar
3z2-r2-6.699
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 0.484 0.000 0.000
y 0.000 0.484 0.000
z 0.000 0.000 2.311


<r2> (average value of r2) Å2
<r2> 34.668
(<r2>)1/2 5.888