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

using model chemistry: wB97X-D/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-92.648511
Energy at 298.15K-92.647256
HF Energy-92.648511
Nuclear repulsion energy18.636424
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/LANL2DZ
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 2075 2075 10.64      

Unscaled Zero Point Vibrational Energy (zpe) 1037.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1037.2 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/LANL2DZ
B
1.83418

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/LANL2DZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.642
N2 0.000 0.000 0.550

Atom - Atom Distances (Å)
  C1 N2
C11.1926
N21.1926

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/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.056      
2 N -0.056      


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 -1.393 1.393
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.828 0.000 0.000
y 0.000 -10.828 0.000
z 0.000 0.000 -10.944
Traceless
 xyz
x 0.058 0.000 0.000
y 0.000 0.058 0.000
z 0.000 0.000 -0.117
Polar
3z2-r2-0.234
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 1.955 0.000 0.000
y 0.000 1.955 0.000
z 0.000 0.000 3.673


<r2> (average value of r2) Å2
<r2> 11.382
(<r2>)1/2 3.374