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All results from a given calculation for CNN (Diazocarbene)

using model chemistry: CISD/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 CISD/3-21G*
 hartrees
Energy at 0K-146.063976
Energy at 298.15K 
HF Energy-145.830844
Nuclear repulsion energy46.743875
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 CISD/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 1791 1673 91.66      
2 Σ 804 751 26.58      
3 Π 357 333 0.13      
3 Π 357 333 0.13      

Unscaled Zero Point Vibrational Energy (zpe) 1654.0 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 1545.5 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 CISD/3-21G*
B
0.40448

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.310
N2 0.000 0.000 -0.101
N3 0.000 0.000 1.223

Atom - Atom Distances (Å)
  C1 N2 N3
C11.20912.5329
N21.20911.3238
N32.53291.3238

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