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

using model chemistry: wB97X-D/6-311G**

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 wB97X-D/6-311G**
 hartrees
Energy at 0K-92.694830
Energy at 298.15K-92.693576
HF Energy-92.694830
Nuclear repulsion energy19.126181
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 wB97X-D/6-311G**
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 2181 2086 19.47      

Unscaled Zero Point Vibrational Energy (zpe) 1090.4 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 1043.0 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 wB97X-D/6-311G**
B
1.93184

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.626
N2 0.000 0.000 0.536

Atom - Atom Distances (Å)
  C1 N2
C11.1620
N21.1620

picture of Cyano radical state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.179      
2 N -0.179      


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 -1.505 1.505
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.842 0.000 0.000
y 0.000 -10.842 0.000
z 0.000 0.000 -10.349
Traceless
 xyz
x -0.247 0.000 0.000
y 0.000 -0.247 0.000
z 0.000 0.000 0.493
Polar
3z2-r20.986
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 2.071 0.000 0.000
y 0.000 2.071 0.000
z 0.000 0.000 3.509


<r2> (average value of r2) Å2
<r2> 11.032
(<r2>)1/2 3.321