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

using model chemistry: LSDA/cc-pCVQZ

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 LSDA/cc-pCVQZ
 hartrees
Energy at 0K-92.207844
Energy at 298.15K 
HF Energy-92.207844
Nuclear repulsion energy19.091400
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 LSDA/cc-pCVQZ
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 2147 2147 6.01      

Unscaled Zero Point Vibrational Energy (zpe) 1073.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1073.3 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 LSDA/cc-pCVQZ
B
1.92483

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/cc-pCVQZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.627
N2 0.000 0.000 0.537

Atom - Atom Distances (Å)
  C1 N2
C11.1642
N21.1642

picture of Cyano radical state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pCVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.066      
2 N -0.066      


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 -1.123 1.123
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.996 0.000 0.000
y 0.000 -10.996 0.000
z 0.000 0.000 -10.574
Traceless
 xyz
x -0.211 0.000 0.000
y 0.000 -0.211 0.000
z 0.000 0.000 0.422
Polar
3z2-r20.844
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 2.228 0.000 0.000
y 0.000 2.228 0.000
z 0.000 0.000 3.837


<r2> (average value of r2) Å2
<r2> 11.158
(<r2>)1/2 3.340