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All results from a given calculation for CNN (Diazocarbene)

using model chemistry: CCSD=FULL/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 CCSD=FULL/6-31G*
 hartrees
Energy at 0K-147.060833
Energy at 298.15K 
HF Energy-146.656506
Nuclear repulsion energy48.162590
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 CCSD=FULL/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 1565 1487 1.65      
2 Σ 1211 1150 4.10      
3 Π 387 367 4.55      
3 Π 387 367 4.55      

Unscaled Zero Point Vibrational Energy (zpe) 1774.5 cm-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 1685.4 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 CCSD=FULL/6-31G*
B
0.42973

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.293
N2 0.000 0.000 -0.061
N3 0.000 0.000 1.169

Atom - Atom Distances (Å)
  C1 N2 N3
C11.23192.4613
N21.23191.2294
N32.46131.2294

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