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

using model chemistry: B3PW91/cc-pCVDZ

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 B3PW91/cc-pCVDZ
 hartrees
Energy at 0K-92.680177
Energy at 298.15K-92.678923
HF Energy-92.680177
Nuclear repulsion energy18.946267
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 B3PW91/cc-pCVDZ
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 2161 2161 17.31      

Unscaled Zero Point Vibrational Energy (zpe) 1080.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1080.3 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 B3PW91/cc-pCVDZ
B
1.89567

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/cc-pCVDZ

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 0.541

Atom - Atom Distances (Å)
  C1 N2
C11.1731
N21.1731

picture of Cyano radical state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pCVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.063      
2 N -0.063      


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 -1.265 1.265
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.760 0.000 0.000
y 0.000 -10.760 0.000
z 0.000 0.000 -10.189
Traceless
 xyz
x -0.286 0.000 0.000
y 0.000 -0.286 0.000
z 0.000 0.000 0.572
Polar
3z2-r21.143
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 1.918 0.000 0.000
y 0.000 1.918 0.000
z 0.000 0.000 3.499


<r2> (average value of r2) Å2
<r2> 11.048
(<r2>)1/2 3.324