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All results from a given calculation for CNN (Diazocarbene)

using model chemistry: CCD/3-21G*

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 CCD/3-21G*
 hartrees
Energy at 0K-146.074239
Energy at 298.15K 
HF Energy-145.830905
Nuclear repulsion energy46.536586
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 CCD/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 1897 1814 228.37      
2 Σ 777 743 47.31      
3 Π 341 326 0.00      
3 Π 341 326 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 1677.6 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 1604.7 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 CCD/3-21G*
B
0.40046

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.312
N2 0.000 0.000 -0.108
N3 0.000 0.000 1.233

Atom - Atom Distances (Å)
  C1 N2 N3
C11.20332.5446
N21.20331.3413
N32.54461.3413

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