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All results from a given calculation for CNN (Diazocarbene)

using model chemistry: CCD/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-147.109548
Energy at 298.15K 
HF Energy-146.671688
Nuclear repulsion energy48.713717
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/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 1703 1613 55.83      
2 Σ 1141 1081 0.21      
3 Π 420 398 3.62      
3 Π 420 398 3.62      

Unscaled Zero Point Vibrational Energy (zpe) 1842.0 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 1744.8 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 CCD/6-31G(2df,p)
B
0.43984

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.274
N2 0.000 0.000 -0.067
N3 0.000 0.000 1.159

Atom - Atom Distances (Å)
  C1 N2 N3
C11.20712.4323
N21.20711.2252
N32.43231.2252

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