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

using model chemistry: B97D3/6-31G*

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 B97D3/6-31G*
 hartrees
Energy at 0K-192.419690
Energy at 298.15K-192.418964
HF Energy-192.419690
Nuclear repulsion energy55.016462
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 B97D3/6-31G*
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 2111 2070 1.37      
2 Σ 902 884 103.99      
3 Π 239 234 1.16      
3 Π 239 234 1.16      

Unscaled Zero Point Vibrational Energy (zpe) 1745.1 cm-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 1710.9 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 B97D3/6-31G*
B
0.35101

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.414
N2 0.000 0.000 -0.216
F3 0.000 0.000 1.110

Atom - Atom Distances (Å)
  C1 N2 F3
C11.19752.5239
N21.19751.3264
F32.52391.3264

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 B97D3/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.044      
2 N 0.098      
3 F -0.142      


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 1.552 1.552
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.071 0.000 0.000
y 0.000 -15.071 0.000
z 0.000 0.000 -17.917
Traceless
 xyz
x 1.423 0.000 0.000
y 0.000 1.423 0.000
z 0.000 0.000 -2.846
Polar
3z2-r2-5.692
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 1.549 0.000 0.000
y 0.000 1.549 0.000
z 0.000 0.000 4.124


<r2> (average value of r2) Å2
<r2> 33.417
(<r2>)1/2 5.781