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

using model chemistry: B3PW91/3-21G

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 B3PW91/3-21G
 hartrees
Energy at 0K-191.500063
Energy at 298.15K-191.499829
Nuclear repulsion energy54.563177
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 B3PW91/3-21G
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 2291 44.70      
2 Σ 1069 1027 32.41      
3 Π 442 425 3.74      
3 Π 442 425 3.74      

Unscaled Zero Point Vibrational Energy (zpe) 2168.1 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 2084.0 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 B3PW91/3-21G
B
0.33999

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.160
F2 0.000 0.000 1.139
N3 0.000 0.000 -1.327

Atom - Atom Distances (Å)
  C1 F2 N3
C11.29921.1667
F21.29922.4659
N31.16672.4659

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 B3PW91/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.589      
2 F -0.225      
3 N -0.364      


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 1.870 1.870
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.735 0.000 0.000
y 0.000 -14.735 0.000
z 0.000 0.000 -19.313
Traceless
 xyz
x 2.289 0.000 0.000
y 0.000 2.289 0.000
z 0.000 0.000 -4.578
Polar
3z2-r2-9.156
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 0.978 0.000 0.000
y 0.000 0.978 0.000
z 0.000 0.000 3.051


<r2> (average value of r2) Å2
<r2> 34.312
(<r2>)1/2 5.858