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

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-31G
 hartrees
Energy at 0K-192.279440
Energy at 298.15K-192.278699
HF Energy-192.279440
Nuclear repulsion energy54.554923
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 HSEh1PBE/6-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 2159 2065 24.54      
2 Σ 904 864 60.15      
3 Π 232 221 3.21      
3 Π 232 221 3.21      

Unscaled Zero Point Vibrational Energy (zpe) 1762.7 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 1686.2 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 HSEh1PBE/6-31G
B
0.34502

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G

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 -0.226
F3 0.000 0.000 1.123

Atom - Atom Distances (Å)
  C1 N2 F3
C11.19432.5435
N21.19431.3491
F32.54351.3491

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 HSEh1PBE/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.203      
2 N -0.031      
3 F -0.172      


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 1.097 1.097
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.251 0.000 0.000
y 0.000 -15.251 0.000
z 0.000 0.000 -18.789
Traceless
 xyz
x 1.769 0.000 0.000
y 0.000 1.769 0.000
z 0.000 0.000 -3.538
Polar
3z2-r2-7.076
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 1.379 0.000 0.000
y 0.000 1.379 0.000
z 0.000 0.000 4.025


<r2> (average value of r2) Å2
<r2> 34.076
(<r2>)1/2 5.837