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

using model chemistry: B3LYPultrafine/6-31G(2df,p)

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 B3LYPultrafine/6-31G(2df,p)
 hartrees
Energy at 0K-92.714829
Energy at 298.15K-92.713574
HF Energy-92.714829
Nuclear repulsion energy19.005019
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 B3LYPultrafine/6-31G(2df,p)
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 2143 2068 13.93      

Unscaled Zero Point Vibrational Energy (zpe) 1071.3 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 1033.8 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 B3LYPultrafine/6-31G(2df,p)
B
1.90745

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.630
N2 0.000 0.000 0.540

Atom - Atom Distances (Å)
  C1 N2
C11.1695
N21.1695

picture of Cyano radical state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.017      
2 N -0.017      


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 -1.227 1.227
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.649 0.000 0.000
y 0.000 -10.649 0.000
z 0.000 0.000 -10.194
Traceless
 xyz
x -0.228 0.000 0.000
y 0.000 -0.228 0.000
z 0.000 0.000 0.456
Polar
3z2-r20.911
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 2.083 0.000 0.000
y 0.000 2.083 0.000
z 0.000 0.000 3.484


<r2> (average value of r2) Å2
<r2> 10.975
(<r2>)1/2 3.313