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

using model chemistry: HF/daug-cc-pVTZ

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/daug-cc-pVTZ
 hartrees
Energy at 0K-191.659356
Energy at 298.15K-191.658720
HF Energy-191.659356
Nuclear repulsion energy57.601480
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/daug-cc-pVTZ
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 2508 2269 41.40      
2 Σ 1147 1038 61.20      
3 Π 254 230 0.45      
3 Π 254 230 0.45      

Unscaled Zero Point Vibrational Energy (zpe) 2081.4 cm-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 1882.8 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/daug-cc-pVTZ
B
0.38476

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.350
N2 0.000 0.000 -0.207
F3 0.000 0.000 1.061

Atom - Atom Distances (Å)
  C1 N2 F3
C11.14232.4104
N21.14231.2681
F32.41041.2681

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/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.618      
2 N 1.059      
3 F -0.440      


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 1.707 1.707
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.405 0.000 0.000
y 0.000 -15.405 0.000
z 0.000 0.000 -19.217
Traceless
 xyz
x 1.906 0.000 0.000
y 0.000 1.906 0.000
z 0.000 0.000 -3.813
Polar
3z2-r2-7.625
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 2.230 0.000 0.000
y 0.000 2.230 0.000
z 0.000 0.000 3.753


<r2> (average value of r2) Å2
<r2> 31.772
(<r2>)1/2 5.637