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

using model chemistry: B3LYP/CEP-121G

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 B3LYP/CEP-121G
 hartrees
Energy at 0K-15.381980
Energy at 298.15K-15.380725
HF Energy-15.381980
Nuclear repulsion energy8.802444
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 B3LYP/CEP-121G
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 1984 1934 12.48      

Unscaled Zero Point Vibrational Energy (zpe) 992.1 cm-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 966.8 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 B3LYP/CEP-121G
B
1.80452

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.647
N2 0.000 0.000 0.555

Atom - Atom Distances (Å)
  C1 N2
C11.2023
N21.2023

picture of Cyano radical state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.080      
2 N 0.080      


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 -1.262 1.262
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.900 0.000 0.000
y 0.000 -10.900 0.000
z 0.000 0.000 -10.929
Traceless
 xyz
x 0.014 0.000 0.000
y 0.000 0.014 0.000
z 0.000 0.000 -0.029
Polar
3z2-r2-0.058
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 2.364 0.000 0.000
y 0.000 2.364 0.000
z 0.000 0.000 3.918


<r2> (average value of r2) Å2
<r2> 10.031
(<r2>)1/2 3.167