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

using model chemistry: B3PW91/cc-pVDZ

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 B3PW91/cc-pVDZ
 hartrees
Energy at 0K-192.461595
Energy at 298.15K-192.460904
HF Energy-192.461595
Nuclear repulsion energy55.885179
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 B3PW91/cc-pVDZ
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 2225 2147 5.94      
2 Σ 988 954 88.94      
3 Π 241 233 0.43      
3 Π 241 233 0.43      

Unscaled Zero Point Vibrational Energy (zpe) 1847.9 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 1783.2 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 B3PW91/cc-pVDZ
B
0.36220

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.394
N2 0.000 0.000 -0.208
F3 0.000 0.000 1.092

Atom - Atom Distances (Å)
  C1 N2 F3
C11.18602.4857
N21.18601.2998
F32.48571.2998

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 B3PW91/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.061      
2 N 0.126      
3 F -0.065      


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 1.698 1.698
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.211 0.000 0.000
y 0.000 -15.211 0.000
z 0.000 0.000 -18.591
Traceless
 xyz
x 1.690 0.000 0.000
y 0.000 1.690 0.000
z 0.000 0.000 -3.380
Polar
3z2-r2-6.760
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 1.538 0.000 0.000
y 0.000 1.538 0.000
z 0.000 0.000 3.850


<r2> (average value of r2) Å2
<r2> 32.894
(<r2>)1/2 5.735