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

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-192.408961
Energy at 298.15K-192.408326
HF Energy-192.408961
Nuclear repulsion energy56.509955
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/6-311+G(3df,2p)
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 2266 2266 9.95      
2 Σ 1019 1019 92.84      
3 Π 260 260 0.52      
3 Π 260 260 0.52      

Unscaled Zero Point Vibrational Energy (zpe) 1902.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1902.2 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/6-311+G(3df,2p)
B
0.37034

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311+G(3df,2p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.377
N2 0.000 0.000 -0.208
F3 0.000 0.000 1.080

Atom - Atom Distances (Å)
  C1 N2 F3
C11.16912.4577
N21.16911.2886
F32.45771.2886

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/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.324      
2 N -0.100      
3 F -0.224      


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 1.821 1.821
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.555 0.000 0.000
y 0.000 -15.555 0.000
z 0.000 0.000 -19.092
Traceless
 xyz
x 1.769 0.000 0.000
y 0.000 1.769 0.000
z 0.000 0.000 -3.537
Polar
3z2-r2-7.075
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 2.310 0.000 0.000
y 0.000 2.310 0.000
z 0.000 0.000 4.287


<r2> (average value of r2) Å2
<r2> 32.642
(<r2>)1/2 5.713