return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CNN (Diazocarbene)

using model chemistry: MP2=FULL/6-311G*

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/6-311G*
 hartrees
Energy at 0K-147.120981
Energy at 298.15K 
HF Energy-146.691630
Nuclear repulsion energy48.478117
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/6-311G*
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 1764 1670 148.39 139.68 0.33 0.50
2 Σ 1047 992 1.69 17.21 0.27 0.43
3 Π 396 375 2.51 0.01 0.75 0.86
3 Π 396 375 2.51 0.01 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1800.7 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 1705.5 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 MP2=FULL/6-311G*
B
0.43568

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.277
N2 0.000 0.000 -0.072
N3 0.000 0.000 1.167

Atom - Atom Distances (Å)
  C1 N2 N3
C11.20422.4434
N21.20421.2392
N32.44341.2392

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