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

using model chemistry: PBEPBEultrafine/cc-pCVTZ

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 PBEPBEultrafine/cc-pCVTZ
 hartrees
Energy at 0K-92.642096
Energy at 298.15K-92.640842
HF Energy-92.642096
Nuclear repulsion energy18.928680
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 PBEPBEultrafine/cc-pCVTZ
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 2091 2091 9.15      

Unscaled Zero Point Vibrational Energy (zpe) 1045.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1045.3 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 PBEPBEultrafine/cc-pCVTZ
B
1.89215

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.632
N2 0.000 0.000 0.542

Atom - Atom Distances (Å)
  C1 N2
C11.1742
N21.1742

picture of Cyano radical state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.088      
2 N -0.088      


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 -1.095 1.095
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.921 0.000 0.000
y 0.000 -10.921 0.000
z 0.000 0.000 -10.451
Traceless
 xyz
x -0.235 0.000 0.000
y 0.000 -0.235 0.000
z 0.000 0.000 0.470
Polar
3z2-r20.940
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 2.115 0.000 0.000
y 0.000 2.115 0.000
z 0.000 0.000 3.725


<r2> (average value of r2) Å2
<r2> 11.178
(<r2>)1/2 3.343