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

using model chemistry: B1B95/TZVP

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 B1B95/TZVP
 hartrees
Energy at 0K-192.543496
Energy at 298.15K-192.542779
HF Energy-192.543496
Nuclear repulsion energy56.365716
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 B1B95/TZVP
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 2275 2177 12.72      
2 Σ 1001 958 89.48      
3 Π 231 221 1.12      
3 Π 231 221 1.12      

Unscaled Zero Point Vibrational Energy (zpe) 1868.8 cm-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 1788.3 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 B1B95/TZVP
B
0.36844

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/TZVP

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 -0.211
F3 0.000 0.000 1.084

Atom - Atom Distances (Å)
  C1 N2 F3
C11.16912.4635
N21.16911.2944
F32.46351.2944

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 B1B95/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.064      
2 N 0.078      
3 F -0.014      


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 1.649 1.649
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.428 0.000 0.000
y 0.000 -15.428 0.000
z 0.000 0.000 -19.144
Traceless
 xyz
x 1.858 0.000 0.000
y 0.000 1.858 0.000
z 0.000 0.000 -3.716
Polar
3z2-r2-7.433
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 1.785 0.000 0.000
y 0.000 1.785 0.000
z 0.000 0.000 4.091


<r2> (average value of r2) Å2
<r2> 32.713
(<r2>)1/2 5.720