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

using model chemistry: B1B95/6-31G*

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 B1B95/6-31G*
 hartrees
Energy at 0K-192.579733
Energy at 298.15K-192.579546
HF Energy-192.579733
Nuclear repulsion energy55.518297
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 B1B95/6-31G*
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 2472 2347 107.94      
2 Σ 1123 1067 53.91      
3 Π 469 445 7.50      
3 Π 469 445 7.50      

Unscaled Zero Point Vibrational Energy (zpe) 2266.6 cm-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 2151.7 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 B1B95/6-31G*
B
0.35221

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.150
F2 0.000 0.000 1.117
N3 0.000 0.000 -1.307

Atom - Atom Distances (Å)
  C1 F2 N3
C11.26631.1576
F21.26632.4240
N31.15762.4240

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 B1B95/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.503      
2 F -0.143      
3 N -0.360      


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 2.238 2.238
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.723 0.000 0.000
y 0.000 -14.723 0.000
z 0.000 0.000 -18.532
Traceless
 xyz
x 1.904 0.000 0.000
y 0.000 1.904 0.000
z 0.000 0.000 -3.808
Polar
3z2-r2-7.617
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 1.286 0.000 0.000
y 0.000 1.286 0.000
z 0.000 0.000 3.263


<r2> (average value of r2) Å2
<r2> 33.309
(<r2>)1/2 5.771