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All results from a given calculation for CNN (Diazocarbene)

using model chemistry: PM6

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM6
 hartrees
Energy at 0K 
Energy at 298.15K0.189655
HF Energy0.189655
Nuclear repulsion energy36.635098
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 PM6
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 1766 1876 315.09      
2 Σ 1317 1399 18.22      
3 Π 365 388 0.26      
3 Π 365 388 0.26      

Unscaled Zero Point Vibrational Energy (zpe) 1906.7 cm-1
Scaled (by 1.0624) Zero Point Vibrational Energy (zpe) 2025.6 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 PM6
B
0.42766

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM6

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.289
N2 0.000 0.000 -0.073
N3 0.000 0.000 1.177

Atom - Atom Distances (Å)
  C1 N2 N3
C11.21602.4662
N21.21601.2502
N32.46621.2502

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