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All results from a given calculation for CNN (Diazocarbene)

using model chemistry: CID/6-311+G(3df,2p)

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 CID/6-311+G(3df,2p)
 hartrees
Energy at 0K-147.121876
Energy at 298.15K 
HF Energy-146.706927
Nuclear repulsion energy49.013475
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 CID/6-311+G(3df,2p)
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 1725 1594 41.90      
2 Σ 1147 1060 0.34      
3 Π 413 382 3.02      
3 Π 413 382 3.02      

Unscaled Zero Point Vibrational Energy (zpe) 1849.2 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 1708.7 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 CID/6-311+G(3df,2p)
B
0.44531

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311+G(3df,2p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.265
N2 0.000 0.000 -0.068
N3 0.000 0.000 1.152

Atom - Atom Distances (Å)
  C1 N2 N3
C11.19662.4171
N21.19661.2205
N32.41711.2205

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