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

using model chemistry: BLYP/6-311G*

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 BLYP/6-311G*
 hartrees
Energy at 0K-192.565507
Energy at 298.15K-192.564687
HF Energy-192.565507
Nuclear repulsion energy54.810099
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 BLYP/6-311G*
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 2074 2068 3.33      
2 Σ 849 847 106.96      
3 Π 208 208 1.24      
3 Π 208 208 1.24      

Unscaled Zero Point Vibrational Energy (zpe) 1669.8 cm-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 1665.6 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 BLYP/6-311G*
B
0.34832

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.416
N2 0.000 0.000 -0.222
F3 0.000 0.000 1.117

Atom - Atom Distances (Å)
  C1 N2 F3
C11.19372.5322
N21.19371.3386
F32.53221.3386

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 BLYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.012      
2 N 0.090      
3 F -0.102      


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 1.538 1.538
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.483 0.000 0.000
y 0.000 -15.483 0.000
z 0.000 0.000 -18.711
Traceless
 xyz
x 1.614 0.000 0.000
y 0.000 1.614 0.000
z 0.000 0.000 -3.228
Polar
3z2-r2-6.456
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 1.634 0.000 0.000
y 0.000 1.634 0.000
z 0.000 0.000 4.291


<r2> (average value of r2) Å2
<r2> 33.933
(<r2>)1/2 5.825