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

using model chemistry: ROHF/6-31G*

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 ROHF/6-31G*
 hartrees
Energy at 0K-92.190147
Energy at 298.15K-92.188893
HF Energy-92.190147
Nuclear repulsion energy19.541498
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 ROHF/6-31G*
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 2474 2203 1.01      

Unscaled Zero Point Vibrational Energy (zpe) 1237.2 cm-1
Scaled (by 0.8904) Zero Point Vibrational Energy (zpe) 1101.6 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 ROHF/6-31G*
B
2.01665

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.612
N2 0.000 0.000 0.525

Atom - Atom Distances (Å)
  C1 N2
C11.1373
N21.1373

picture of Cyano radical state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.288      
2 N -0.288      


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 -2.265 2.265
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.758 0.000 0.000
y 0.000 -10.758 0.000
z 0.000 0.000 -10.162
Traceless
 xyz
x -0.298 0.000 0.000
y 0.000 -0.298 0.000
z 0.000 0.000 0.596
Polar
3z2-r21.192
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 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 10.776
(<r2>)1/2 3.283