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All results from a given calculation for CNN (Diazocarbene)

using model chemistry: CISD/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 CISD/cc-pVDZ
 hartrees
Energy at 0K-147.021134
Energy at 298.15K 
HF Energy-146.672005
Nuclear repulsion energy48.321342
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 CISD/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 1641 1513 10.16      
2 Σ 1173 1081 2.22      
3 Π 394 364 3.95      
3 Π 394 364 3.95      

Unscaled Zero Point Vibrational Energy (zpe) 1801.4 cm-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 1660.5 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 CISD/cc-pVDZ
B
0.43270

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/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 -0.064
N3 0.000 0.000 1.167

Atom - Atom Distances (Å)
  C1 N2 N3
C11.22182.4525
N21.22181.2308
N32.45251.2308

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