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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-38.868021
Energy at 298.15K-38.867227
HF Energy-38.868021
Nuclear repulsion energy29.602035
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 2486 2246 57.24      
2 Σ 1134 1025 61.31      
3 Π 199 179 1.04      
3 Π 199 179 1.04      

Unscaled Zero Point Vibrational Energy (zpe) 2008.4 cm-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 1814.4 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
0.37426

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 -1.367
N2 0.000 0.000 -0.212
F3 0.000 0.000 1.076

Atom - Atom Distances (Å)
  C1 N2 F3
C11.15502.4435
N21.15501.2884
F32.44351.2884

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 -0.050      
2 N 0.162      
3 F -0.113      


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 1.587 1.587
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.290 0.000 0.000
y 0.000 -15.290 0.000
z 0.000 0.000 -19.087
Traceless
 xyz
x 1.899 0.000 0.000
y 0.000 1.899 0.000
z 0.000 0.000 -3.797
Polar
3z2-r2-7.595
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 1.714 0.000 0.000
y 0.000 1.714 0.000
z 0.000 0.000 3.660


<r2> (average value of r2) Å2
<r2> 26.151
(<r2>)1/2 5.114