return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: B3LYP/6-31G*

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 B3LYP/6-31G*
 hartrees
Energy at 0K-192.521360
Energy at 298.15K-192.520611
HF Energy-192.521360
Nuclear repulsion energy55.529233
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 B3LYP/6-31G*
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 2223 2135 8.47      
2 Σ 972 933 78.41      
3 Π 225 216 0.67      
3 Π 225 216 0.67      

Unscaled Zero Point Vibrational Energy (zpe) 1822.4 cm-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 1750.0 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 B3LYP/6-31G*
B
0.35757

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.400
N2 0.000 0.000 -0.215
F3 0.000 0.000 1.100

Atom - Atom Distances (Å)
  C1 N2 F3
C11.18492.5004
N21.18491.3155
F32.50041.3155

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 B3LYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.054      
2 N 0.096      
3 F -0.150      


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 1.617 1.617
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.064 0.000 0.000
y 0.000 -15.064 0.000
z 0.000 0.000 -18.254
Traceless
 xyz
x 1.595 0.000 0.000
y 0.000 1.595 0.000
z 0.000 0.000 -3.190
Polar
3z2-r2-6.380
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 1.531 0.000 0.000
y 0.000 1.531 0.000
z 0.000 0.000 3.850


<r2> (average value of r2) Å2
<r2> 33.054
(<r2>)1/2 5.749