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

using model chemistry: B3LYP/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 B3LYP/6-31G**
 hartrees
Energy at 0K-92.711747
Energy at 298.15K-92.710493
HF Energy-92.711747
Nuclear repulsion energy18.931382
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/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 2160 2075 13.31      

Unscaled Zero Point Vibrational Energy (zpe) 1080.0 cm-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 1037.7 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/6-31G**
B
1.89269

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G**

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 0.542

Atom - Atom Distances (Å)
  C1 N2
C11.1740
N21.1740

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/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.226      
2 N -0.226      


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 -1.268 1.268
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.660 0.000 0.000
y 0.000 -10.660 0.000
z 0.000 0.000 -10.241
Traceless
 xyz
x -0.209 0.000 0.000
y 0.000 -0.209 0.000
z 0.000 0.000 0.419
Polar
3z2-r20.837
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 1.908 0.000 0.000
y 0.000 1.908 0.000
z 0.000 0.000 3.451


<r2> (average value of r2) Å2
<r2> 11.024
(<r2>)1/2 3.320