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All results from a given calculation for CNN (Diazocarbene)

using model chemistry: CCD/daug-cc-pVDZ

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 CCD/daug-cc-pVDZ
 hartrees
Energy at 0K-147.069690
Energy at 298.15K 
HF Energy-146.679551
Nuclear repulsion energy48.203971
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 CCD/daug-cc-pVDZ
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 1682 1682 75.92      
2 Σ 1100 1100 0.01      
3 Π 370 370 1.67      
3 Π 370 370 1.67      

Unscaled Zero Point Vibrational Energy (zpe) 1760.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1760.8 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 CCD/daug-cc-pVDZ
B
0.43072

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/daug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.286
N2 0.000 0.000 -0.069
N3 0.000 0.000 1.172

Atom - Atom Distances (Å)
  C1 N2 N3
C11.21702.4577
N21.21701.2408
N32.45771.2408

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