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

using model chemistry: mPW1PW91/6-31G(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 mPW1PW91/6-31G(2df,p)
 hartrees
Energy at 0K-192.484542
Energy at 298.15K-192.484005
HF Energy-192.484542
Nuclear repulsion energy56.428032
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 mPW1PW91/6-31G(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 2285 2182 6.81      
2 Σ 1041 994 79.49      
3 Π 298 285 0.18      
3 Π 298 285 0.18      

Unscaled Zero Point Vibrational Energy (zpe) 1961.5 cm-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 1872.7 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 mPW1PW91/6-31G(2df,p)
B
0.36927

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.380
N2 0.000 0.000 -0.207
F3 0.000 0.000 1.081

Atom - Atom Distances (Å)
  C1 N2 F3
C11.17362.4617
N21.17361.2881
F32.46171.2881

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 mPW1PW91/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.208      
2 N 0.305      
3 F -0.096      


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 1.845 1.845
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.066 0.000 0.000
y 0.000 -15.066 0.000
z 0.000 0.000 -18.337
Traceless
 xyz
x 1.636 0.000 0.000
y 0.000 1.636 0.000
z 0.000 0.000 -3.272
Polar
3z2-r2-6.544
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 1.808 0.000 0.000
y 0.000 1.808 0.000
z 0.000 0.000 3.819


<r2> (average value of r2) Å2
<r2> 32.346
(<r2>)1/2 5.687