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: MP2=FULL/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 MP2=FULL/TZVP
 hartrees
Energy at 0K-147.126248
Energy at 298.15K 
HF Energy-146.702922
Nuclear repulsion energy48.601188
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 MP2=FULL/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 1795 1710 173.28 155.60 0.32 0.48
2 Σ 1018 970 3.04 22.10 0.28 0.43
3 Π 325 310 2.25 0.00 0.75 0.86
3 Π 325 310 2.25 0.00 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1731.7 cm-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 1649.8 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 MP2=FULL/TZVP
B
0.43791

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.272
N2 0.000 0.000 -0.075
N3 0.000 0.000 1.165

Atom - Atom Distances (Å)
  C1 N2 N3
C11.19742.4369
N21.19741.2395
N32.43691.2395

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