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

using model chemistry: PBEPBE/6-311G*

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 PBEPBE/6-311G*
 hartrees
Energy at 0K-192.385411
Energy at 298.15K-192.384703
HF Energy-192.385411
Nuclear repulsion energy55.233822
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 PBEPBE/6-311G*
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 2105 2083 1.38      
2 Σ 895 886 114.17      
3 Π 244 241 1.03      
3 Π 244 241 1.03      

Unscaled Zero Point Vibrational Energy (zpe) 1744.2 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 1726.0 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 PBEPBE/6-311G*
B
0.35379

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.408
N2 0.000 0.000 -0.215
F3 0.000 0.000 1.106

Atom - Atom Distances (Å)
  C1 N2 F3
C11.19322.5140
N21.19321.3209
F32.51401.3209

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 PBEPBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.020      
2 N 0.078      
3 F -0.098      


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 1.647 1.647
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.459 0.000 0.000
y 0.000 -15.459 0.000
z 0.000 0.000 -18.687
Traceless
 xyz
x 1.614 0.000 0.000
y 0.000 1.614 0.000
z 0.000 0.000 -3.229
Polar
3z2-r2-6.457
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 1.635 0.000 0.000
y 0.000 1.635 0.000
z 0.000 0.000 4.242


<r2> (average value of r2) Å2
<r2> 33.555
(<r2>)1/2 5.793