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

using model chemistry: M06-2X/STO-3G

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 M06-2X/STO-3G
 hartrees
Energy at 0K-91.504076
Energy at 298.15K-91.502821
HF Energy-91.504076
Nuclear repulsion energy18.516701
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 M06-2X/STO-3G
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 2233 2233 43.04      

Unscaled Zero Point Vibrational Energy (zpe) 1116.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1116.2 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 M06-2X/STO-3G
B
1.81069

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.646
N2 0.000 0.000 0.554

Atom - Atom Distances (Å)
  C1 N2
C11.2003
N21.2003

picture of Cyano radical state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.144      
2 N -0.144      


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 -1.354 1.354
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.632 0.000 0.000
y 0.000 -9.632 0.000
z 0.000 0.000 -9.575
Traceless
 xyz
x -0.029 0.000 0.000
y 0.000 -0.029 0.000
z 0.000 0.000 0.057
Polar
3z2-r20.114
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 0.913 0.000 0.000
y 0.000 0.913 0.000
z 0.000 0.000 2.420


<r2> (average value of r2) Å2
<r2> 10.659
(<r2>)1/2 3.265