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

using model chemistry: PBE1PBE/6-311+G(3df,2p)

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 PBE1PBE/6-311+G(3df,2p)
 hartrees
Energy at 0K-192.391503
Energy at 298.15K-192.390873
HF Energy-192.391503
Nuclear repulsion energy56.527245
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 PBE1PBE/6-311+G(3df,2p)
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 2269 2269 9.84      
2 Σ 1024 1024 92.68      
3 Π 262 262 0.53      
3 Π 262 262 0.53      

Unscaled Zero Point Vibrational Energy (zpe) 1907.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1907.8 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 PBE1PBE/6-311+G(3df,2p)
B
0.37057

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-311+G(3df,2p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.377
N2 0.000 0.000 -0.208
F3 0.000 0.000 1.080

Atom - Atom Distances (Å)
  C1 N2 F3
C11.16942.4570
N21.16941.2876
F32.45701.2876

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 PBE1PBE/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.339      
2 N -0.107      
3 F -0.232      


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 1.825 1.825
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.556 0.000 0.000
y 0.000 -15.556 0.000
z 0.000 0.000 -19.080
Traceless
 xyz
x 1.762 0.000 0.000
y 0.000 1.762 0.000
z 0.000 0.000 -3.524
Polar
3z2-r2-7.048
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 2.309 0.000 0.000
y 0.000 2.309 0.000
z 0.000 0.000 4.282


<r2> (average value of r2) Å2
<r2> 32.626
(<r2>)1/2 5.712