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All results from a given calculation for CNN (Diazocarbene)

using model chemistry: CCSD/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 CCSD/cc-pVDZ
 hartrees
Energy at 0K-147.061588
Energy at 298.15K 
HF Energy-146.670310
Nuclear repulsion energy48.038912
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 CCSD/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 1479 1401 0.01      
2 Σ 1218 1154 7.03      
3 Π 387 366 5.42      
3 Π 387 366 5.42      

Unscaled Zero Point Vibrational Energy (zpe) 1735.0 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 1643.6 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 CCSD/cc-pVDZ
B
0.42728

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.299
N2 0.000 0.000 -0.056
N3 0.000 0.000 1.169

Atom - Atom Distances (Å)
  C1 N2 N3
C11.24372.4688
N21.24371.2251
N32.46881.2251

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