return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CNN (Diazocarbene)

using model chemistry: CCSD(T)/6-31+G**

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(T)/6-31+G**
 hartrees
Energy at 0K-147.076822
Energy at 298.15K 
HF Energy-146.660870
Nuclear repulsion energy47.974259
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(T)/6-31+G**
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 1514 1453        
2 Σ 1196 1148        
3 Π 366 351        
3 Π 366 351        

Unscaled Zero Point Vibrational Energy (zpe) 1721.0 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 1651.5 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(T)/6-31+G**
B
0.42622

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.299
N2 0.000 0.000 -0.059
N3 0.000 0.000 1.173

Atom - Atom Distances (Å)
  C1 N2 N3
C11.23932.4716
N21.23931.2322
N32.47161.2322

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