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All results from a given calculation for CNN (Diazocarbene)

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/6-31+G**
 hartrees
Energy at 0K-147.317975
Energy at 298.15K 
HF Energy-147.185695
Nuclear repulsion energy48.375758
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 B2PLYP=FULLultrafine/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 1535 1535 3.68 87.68 0.26 0.41
2 Σ 1238 1238 14.15 2.89 0.48 0.65
3 Π 396 396 4.76 0.00 0.75 0.86
3 Π 396 396 4.76 0.00 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1782.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1782.8 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 B2PLYP=FULLultrafine/6-31+G**
B
0.43334

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.290
N2 0.000 0.000 -0.056
N3 0.000 0.000 1.162

Atom - Atom Distances (Å)
  C1 N2 N3
C11.23372.4514
N21.23371.2177
N32.45141.2177

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