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All results from a given calculation for CNN (Diazocarbene)

using model chemistry: QCISD/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 QCISD/6-31G**
 hartrees
Energy at 0K-147.052483
Energy at 298.15K 
HF Energy-146.656130
Nuclear repulsion energy48.047901
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 QCISD/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 1554 1463 1.06      
2 Σ 1203 1133 4.43      
3 Π 374 352 4.52      
3 Π 374 352 4.52      

Unscaled Zero Point Vibrational Energy (zpe) 1753.0 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 1650.2 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 QCISD/6-31G**
B
0.42768

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

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 -0.061
N3 0.000 0.000 1.171

Atom - Atom Distances (Å)
  C1 N2 N3
C11.23542.4673
N21.23541.2319
N32.46731.2319

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