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All results from a given calculation for CNN (Diazocarbene)

using model chemistry: QCISD(T)/TZVP

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(T)/TZVP
 hartrees
Energy at 0K-147.130321
Energy at 298.15K 
HF Energy-146.700328
Nuclear repulsion energy48.317646
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(T)/TZVP
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 1481 1427        
2 Σ 1188 1144        
3 Π 290 279        
3 Π 290 279        

Unscaled Zero Point Vibrational Energy (zpe) 1624.3 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 1564.6 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 QCISD(T)/TZVP
B
0.43225

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.291
N2 0.000 0.000 -0.057
N3 0.000 0.000 1.164

Atom - Atom Distances (Å)
  C1 N2 N3
C11.23382.4544
N21.23381.2206
N32.45441.2206

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