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

using model chemistry: PBEPBE/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-192.343580
Energy at 298.15K-192.343028
HF Energy-192.343580
Nuclear repulsion energy55.456518
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/6-31G(2df,p)
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 2139 2117 0.55      
2 Σ 943 933 100.90      
3 Π 300 297 0.40      
3 Π 300 297 0.40      

Unscaled Zero Point Vibrational Energy (zpe) 1840.6 cm-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 1821.6 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/6-31G(2df,p)
B
0.35666

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.404
N2 0.000 0.000 -0.211
F3 0.000 0.000 1.100

Atom - Atom Distances (Å)
  C1 N2 F3
C11.19282.5046
N21.19281.3118
F32.50461.3118

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/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.214      
2 N 0.269      
3 F -0.055      


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 1.833 1.833
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.155 0.000 0.000
y 0.000 -15.155 0.000
z 0.000 0.000 -18.173
Traceless
 xyz
x 1.509 0.000 0.000
y 0.000 1.509 0.000
z 0.000 0.000 -3.018
Polar
3z2-r2-6.036
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 1.826 0.000 0.000
y 0.000 1.826 0.000
z 0.000 0.000 4.160


<r2> (average value of r2) Å2
<r2> 33.135
(<r2>)1/2 5.756