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All results from a given calculation for CNN (Diazocarbene)

using model chemistry: MP2=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 MP2=FULL/6-31G
 hartrees
Energy at 0K-146.822649
Energy at 298.15K 
HF Energy-146.586575
Nuclear repulsion energy46.872890
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/6-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 1929 1832 426.30 75.86 0.34 0.51
2 Σ 922 876 25.85 6.89 0.20 0.33
3 Π 279 265 0.03 0.01 0.75 0.86
3 Π 279 265 0.03 0.01 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1703.6 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 1618.6 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 MP2=FULL/6-31G
B
0.40688

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.308
N2 0.000 0.000 -0.097
N3 0.000 0.000 1.218

Atom - Atom Distances (Å)
  C1 N2 N3
C11.21092.5258
N21.21091.3149
N32.52581.3149

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