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All results from a given calculation for CNN (Diazocarbene)

using model chemistry: ROMP2/6-31G

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 ROMP2/6-31G
 hartrees
Energy at 0K-146.824240
Energy at 298.15K 
HF Energy-146.564446
Nuclear repulsion energy46.749913
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 ROMP2/6-31G
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 1649 1649        
2 Σ 887 887        
3 Π 277 277        
3 Π 277 277        

Unscaled Zero Point Vibrational Energy (zpe) 1544.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1544.6 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 ROMP2/6-31G
B
0.40521

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.318
N2 0.000 0.000 -0.085
N3 0.000 0.000 1.215

Atom - Atom Distances (Å)
  C1 N2 N3
C11.23212.5325
N21.23211.3003
N32.53251.3003

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
Charges from optimized geometry at ROMP2/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.375      
2 N -0.558      
3 N 0.182      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 31.778
(<r2>)1/2 5.637