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

using model chemistry: B2PLYP/TZVP

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 B2PLYP/TZVP
 hartrees
Energy at 0K-92.666128
Energy at 298.15K-92.664873
HF Energy-92.566128
Nuclear repulsion energy18.947490
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 B2PLYP/TZVP
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 2100 2005 94.48      

Unscaled Zero Point Vibrational Energy (zpe) 1050.2 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 1002.3 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 B2PLYP/TZVP
B
1.89592

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.632
N2 0.000 0.000 0.541

Atom - Atom Distances (Å)
  C1 N2
C11.1730
N21.1730

picture of Cyano radical state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.117      
2 N -0.117      


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 -1.273 1.273
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.007 0.000 0.000
y 0.000 -11.007 0.000
z 0.000 0.000 -10.671
Traceless
 xyz
x -0.168 0.000 0.000
y 0.000 -0.168 0.000
z 0.000 0.000 0.336
Polar
3z2-r20.671
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 2.842 0.000 0.000
y 0.000 2.842 0.000
z 0.000 0.000 4.428


<r2> (average value of r2) Å2
<r2> 11.250
(<r2>)1/2 3.354