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

using model chemistry: HF/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-191.550164
Energy at 298.15K-191.549481
HF Energy-191.550164
Nuclear repulsion energy55.687126
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/LANL2DZ
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 2403 2162 116.64      
2 Σ 1056 950 29.06      
3 Π 243 218 5.23      
3 Π 243 218 5.23      

Unscaled Zero Point Vibrational Energy (zpe) 1971.7 cm-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 1774.4 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/LANL2DZ
B
0.35951

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/LANL2DZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.392
N2 0.000 0.000 -0.221
F3 0.000 0.000 1.100

Atom - Atom Distances (Å)
  C1 N2 F3
C11.17142.4919
N21.17141.3205
F32.49191.3205

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/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.171      
2 N -0.047      
3 F -0.124      


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 0.975 0.975
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.446 0.000 0.000
y 0.000 -15.446 0.000
z 0.000 0.000 -19.894
Traceless
 xyz
x 2.224 0.000 0.000
y 0.000 2.224 0.000
z 0.000 0.000 -4.449
Polar
3z2-r2-8.897
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 1.427 0.000 0.000
y 0.000 1.427 0.000
z 0.000 0.000 3.730


<r2> (average value of r2) Å2
<r2> 33.428
(<r2>)1/2 5.782