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All results from a given calculation for CNN (Diazocarbene)

using model chemistry: CID/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 CID/daug-cc-pVDZ
 hartrees
Energy at 0K-147.033582
Energy at 298.15K 
HF Energy-146.679869
Nuclear repulsion energy48.388055
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 CID/daug-cc-pVDZ
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 1703 1703 51.01      
2 Σ 1131 1131 0.01      
3 Π 377 377 1.99      
3 Π 377 377 1.99      

Unscaled Zero Point Vibrational Energy (zpe) 1794.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1794.3 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 CID/daug-cc-pVDZ
B
0.43403

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.281
N2 0.000 0.000 -0.069
N3 0.000 0.000 1.167

Atom - Atom Distances (Å)
  C1 N2 N3
C11.21152.4483
N21.21151.2368
N32.44831.2368

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