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

using model chemistry: B97D3/6-31G**

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 B97D3/6-31G**
 hartrees
Energy at 0K-92.656734
Energy at 298.15K-92.655480
HF Energy-92.656734
Nuclear repulsion energy18.792648
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 B97D3/6-31G**
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 2104 2104 5.32      

Unscaled Zero Point Vibrational Energy (zpe) 1051.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1051.8 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 B97D3/6-31G**
B
1.86506

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.637
N2 0.000 0.000 0.546

Atom - Atom Distances (Å)
  C1 N2
C11.1827
N21.1827

picture of Cyano radical state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.209      
2 N -0.209      


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 -1.124 1.124
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.642 0.000 0.000
y 0.000 -10.642 0.000
z 0.000 0.000 -10.203
Traceless
 xyz
x -0.220 0.000 0.000
y 0.000 -0.220 0.000
z 0.000 0.000 0.439
Polar
3z2-r20.878
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 1.677 0.000 0.000
y 0.000 1.677 0.000
z 0.000 0.000 3.391


<r2> (average value of r2) Å2
<r2> 11.074
(<r2>)1/2 3.328