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All results from a given calculation for CNF (iso cyanogen fluoride)

using model chemistry: HF/CEP-121G

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 HF/CEP-121G
 hartrees
Energy at 0K-38.793148
Energy at 298.15K-38.792367
HF Energy-38.793148
Nuclear repulsion energy28.943156
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 HF/CEP-121G
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 2379 2171 115.34      
2 Σ 1061 968 32.19      
3 Π 204 186 5.80      
3 Π 204 186 5.80      

Unscaled Zero Point Vibrational Energy (zpe) 1923.9 cm-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 1755.5 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 HF/CEP-121G
B
0.35796

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.395
N2 0.000 0.000 -0.222
F3 0.000 0.000 1.102

Atom - Atom Distances (Å)
  C1 N2 F3
C11.17262.4971
N21.17261.3245
F32.49711.3245

picture of iso cyanogen fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 F3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.026      
2 N 0.093      
3 F -0.066      


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 1.014 1.014
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.449 0.000 0.000
y 0.000 -15.449 0.000
z 0.000 0.000 -19.850
Traceless
 xyz
x 2.200 0.000 0.000
y 0.000 2.200 0.000
z 0.000 0.000 -4.400
Polar
3z2-r2-8.801
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 1.571 0.000 0.000
y 0.000 1.571 0.000
z 0.000 0.000 3.878


<r2> (average value of r2) Å2
<r2> 27.100
(<r2>)1/2 5.206