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All results from a given calculation for CNN (Diazocarbene)

using model chemistry: TPSSh/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 3Σ-
Energy calculated at TPSSh/6-31G
 hartrees
Energy at 0K-147.401230
Energy at 298.15K 
HF Energy-147.401230
Nuclear repulsion energy47.561963
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 TPSSh/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 1461 1406 2.67 52.79 0.29 0.45
2 Σ 1176 1131 7.52 9.26 0.49 0.66
3 Π 361 347 1.94 0.01 0.75 0.86
3 Π 361 347 1.94 0.01 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1679.7 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 1616.0 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 TPSSh/6-31G
B
0.41896

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.311
N2 0.000 0.000 -0.059
N3 0.000 0.000 1.182

Atom - Atom Distances (Å)
  C1 N2 N3
C11.25222.4930
N21.25221.2408
N32.49301.2408

picture of Diazocarbene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 N3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.178      
2 N -0.239      
3 N 0.061      


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 0.536 0.536
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.845 0.000 0.000
y 0.000 1.845 0.000
z 0.000 0.000 5.424


<r2> (average value of r2) Å2
<r2> 31.103
(<r2>)1/2 5.577