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

using model chemistry: TPSSh/6-311G**

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 TPSSh/6-311G**
 hartrees
Energy at 0K-92.740956
Energy at 298.15K-92.739702
HF Energy-92.740956
Nuclear repulsion energy18.992765
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 TPSSh/6-311G**
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 2129 2129 16.96      

Unscaled Zero Point Vibrational Energy (zpe) 1064.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1064.3 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 TPSSh/6-311G**
B
1.90499

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.630
N2 0.000 0.000 0.540

Atom - Atom Distances (Å)
  C1 N2
C11.1702
N21.1702

picture of Cyano radical state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.194      
2 N -0.194      


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 -1.282 1.282
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.995 0.000 0.000
y 0.000 1.995 0.000
z 0.000 0.000 3.659


<r2> (average value of r2) Å2
<r2> 11.097
(<r2>)1/2 3.331