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

using model chemistry: B3LYP/6-311G*

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/6-311G*
 hartrees
Energy at 0K-192.690122
Energy at 298.15K-192.689957
Nuclear repulsion energy55.613621
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/6-311G*
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 2420 2338 110.22      
2 Σ 1088 1052 60.39      
3 Π 482 465 7.47      
3 Π 482 465 7.47      

Unscaled Zero Point Vibrational Energy (zpe) 2235.5 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 2160.2 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/6-311G*
B
0.35337

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.152
F2 0.000 0.000 1.115
N3 0.000 0.000 -1.304

Atom - Atom Distances (Å)
  C1 F2 N3
C11.26701.1526
F21.26702.4197
N31.15262.4197

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/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.356      
2 F -0.088      
3 N -0.269      


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 2.192 2.192
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.984 0.000 0.000
y 0.000 -14.984 0.000
z 0.000 0.000 -19.114
Traceless
 xyz
x 2.065 0.000 0.000
y 0.000 2.065 0.000
z 0.000 0.000 -4.130
Polar
3z2-r2-8.260
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 1.363 0.000 0.000
y 0.000 1.363 0.000
z 0.000 0.000 3.329


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