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

using model chemistry: M06-2X/STO-3G

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 M06-2X/STO-3G
 hartrees
Energy at 0K-189.917072
Energy at 298.15K-189.916497
HF Energy-189.917072
Nuclear repulsion energy53.967583
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 M06-2X/STO-3G
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 2337 2337 50.95      
2 Σ 1095 1095 11.03      
3 Π 318 318 0.86      
3 Π 318 318 0.86      

Unscaled Zero Point Vibrational Energy (zpe) 2033.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2033.8 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 M06-2X/STO-3G
B
0.33765

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.437
N2 0.000 0.000 -0.228
F3 0.000 0.000 1.135

Atom - Atom Distances (Å)
  C1 N2 F3
C11.20912.5714
N21.20911.3622
F32.57141.3622

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 M06-2X/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.084      
2 N -0.154      
3 F 0.070      


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 1.639 1.639
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.559 0.000 0.000
y 0.000 -13.559 0.000
z 0.000 0.000 -16.505
Traceless
 xyz
x 1.473 0.000 0.000
y 0.000 1.473 0.000
z 0.000 0.000 -2.946
Polar
3z2-r2-5.892
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 0.597 0.000 0.000
y 0.000 0.597 0.000
z 0.000 0.000 2.558


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