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All results from a given calculation for CNN (Diazocarbene)

using model chemistry: CCD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-147.086096
Energy at 298.15K 
HF Energy-146.691536
Nuclear repulsion energy48.486511
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/6-311G*
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 1715 1638 65.33      
2 Σ 1102 1053 0.06      
3 Π 392 375 2.33      
3 Π 392 375 2.33      

Unscaled Zero Point Vibrational Energy (zpe) 1800.7 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 1719.9 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/6-311G*
B
0.43581

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.278
N2 0.000 0.000 -0.070
N3 0.000 0.000 1.166

Atom - Atom Distances (Å)
  C1 N2 N3
C11.20742.4432
N21.20741.2358
N32.44321.2358

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