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

using model chemistry: mPW1PW91/3-21G

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 mPW1PW91/3-21G
 hartrees
Energy at 0K-191.415657
Energy at 298.15K-191.415094
HF Energy-191.415657
Nuclear repulsion energy54.432775
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 mPW1PW91/3-21G
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 2164 2066 22.34      
2 Σ 910 868 37.64      
3 Π 298 285 1.85      
3 Π 298 285 1.85      

Unscaled Zero Point Vibrational Energy (zpe) 1835.3 cm-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 1751.9 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 mPW1PW91/3-21G
B
0.34337

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.421
N2 0.000 0.000 -0.231
F3 0.000 0.000 1.127

Atom - Atom Distances (Å)
  C1 N2 F3
C11.19032.5484
N21.19031.3581
F32.54841.3581

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 mPW1PW91/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.318      
2 N -0.210      
3 F -0.109      


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 1.334 1.334
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.166 0.000 0.000
y 0.000 -15.166 0.000
z 0.000 0.000 -18.545
Traceless
 xyz
x 1.689 0.000 0.000
y 0.000 1.689 0.000
z 0.000 0.000 -3.379
Polar
3z2-r2-6.757
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 1.225 0.000 0.000
y 0.000 1.225 0.000
z 0.000 0.000 3.744


<r2> (average value of r2) Å2
<r2> 34.103
(<r2>)1/2 5.840