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

using model chemistry: B97D3/6-31+G**

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 B97D3/6-31+G**
 hartrees
Energy at 0K-92.661521
Energy at 298.15K-92.660267
HF Energy-92.661521
Nuclear repulsion energy18.791978
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 B97D3/6-31+G**
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 2095 2059 6.16      

Unscaled Zero Point Vibrational Energy (zpe) 1047.6 cm-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 1029.6 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 B97D3/6-31+G**
B
1.86492

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31+G**

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
C11.1827
N21.1827

picture of Cyano radical state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.084      
2 N -0.084      


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 -1.201 1.201
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.044 0.000 0.000
y 0.000 -11.044 0.000
z 0.000 0.000 -10.558
Traceless
 xyz
x -0.243 0.000 0.000
y 0.000 -0.243 0.000
z 0.000 0.000 0.486
Polar
3z2-r20.971
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 2.180 0.000 0.000
y 0.000 2.180 0.000
z 0.000 0.000 3.918


<r2> (average value of r2) Å2
<r2> 11.316
(<r2>)1/2 3.364