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All results from a given calculation for CNN (Diazocarbene)

using model chemistry: PM3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM3
 hartrees
Energy at 0K 
Energy at 298.15K0.210880
HF Energy0.210880
Nuclear repulsion energy34.876061
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 PM3
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 1476 1438 17.75 201.51 0.31 0.48
2 Σ 1277 1243 102.15 178.49 0.33 0.50
3 Π 336 327 31.33 6.99 0.75 0.86
3 Π 336 327 31.33 6.99 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1712.3 cm-1
Scaled (by 0.974) Zero Point Vibrational Energy (zpe) 1667.8 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 PM3
B
0.43359

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM3

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.296
N2 0.000 0.000 -0.045
N3 0.000 0.000 1.155

Atom - Atom Distances (Å)
  C1 N2 N3
C11.25142.4515
N21.25141.2001
N32.45151.2001

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