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All results from a given calculation for CN (Cyano radical)

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 2Σ
Energy calculated at HSEh1PBE/6-31G
 hartrees
Energy at 0K-92.574551
Energy at 298.15K-92.573296
HF Energy-92.574551
Nuclear repulsion energy18.772996
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
4/u)
Dep P Dep U
1 Σ 2114 2022 12.27      

Unscaled Zero Point Vibrational Energy (zpe) 1057.0 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 1011.1 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
1.86116

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 -0.637
N2 0.000 0.000 0.546

Atom - Atom Distances (Å)
  C1 N2
C11.1839
N21.1839

picture of Cyano radical state 1 conformation 1
More geometry information
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 0.213      
2 N -0.213      


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 -1.424 1.424
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.723 0.000 0.000
y 0.000 -10.723 0.000
z 0.000 0.000 -10.768
Traceless
 xyz
x 0.022 0.000 0.000
y 0.000 0.022 0.000
z 0.000 0.000 -0.045
Polar
3z2-r2-0.089
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 1.768 0.000 0.000
y 0.000 1.768 0.000
z 0.000 0.000 3.439


<r2> (average value of r2) Å2
<r2> 11.235
(<r2>)1/2 3.352