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

using model chemistry: PBEPBE/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-192.344933
Energy at 298.15K-192.344246
HF Energy-192.344933
Nuclear repulsion energy54.863505
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/6-31+G**
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 2107 2083 2.05      
2 Σ 883 873 131.34      
3 Π 253 250 2.33      
3 Π 253 250 2.33      

Unscaled Zero Point Vibrational Energy (zpe) 1748.5 cm-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 1728.6 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/6-31+G**
B
0.34904

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.416
N2 0.000 0.000 -0.219
F3 0.000 0.000 1.114

Atom - Atom Distances (Å)
  C1 N2 F3
C11.19772.5305
N21.19771.3328
F32.53051.3328

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/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.042      
2 N 0.079      
3 F -0.037      


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 1.495 1.495
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.787 0.000 0.000
y 0.000 -15.787 0.000
z 0.000 0.000 -18.878
Traceless
 xyz
x 1.545 0.000 0.000
y 0.000 1.545 0.000
z 0.000 0.000 -3.091
Polar
3z2-r2-6.182
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 1.982 0.000 0.000
y 0.000 1.982 0.000
z 0.000 0.000 4.890


<r2> (average value of r2) Å2
<r2> 34.046
(<r2>)1/2 5.835