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

using model chemistry: PBE1PBE/3-21G

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 PBE1PBE/3-21G
 hartrees
Energy at 0K-92.080739
Energy at 298.15K-92.079484
HF Energy-92.080739
Nuclear repulsion energy18.839922
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 PBE1PBE/3-21G
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 2114 2030 20.81      

Unscaled Zero Point Vibrational Energy (zpe) 1056.9 cm-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 1015.0 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 PBE1PBE/3-21G
B
1.87445

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.635
N2 0.000 0.000 0.544

Atom - Atom Distances (Å)
  C1 N2
C11.1797
N21.1797

picture of Cyano radical state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.310      
2 N -0.310      


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 -1.222 1.222
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.738 0.000 0.000
y 0.000 -10.738 0.000
z 0.000 0.000 -10.744
Traceless
 xyz
x 0.003 0.000 0.000
y 0.000 0.003 0.000
z 0.000 0.000 -0.007
Polar
3z2-r2-0.013
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 1.615 0.000 0.000
y 0.000 1.615 0.000
z 0.000 0.000 3.262


<r2> (average value of r2) Å2
<r2> 11.204
(<r2>)1/2 3.347