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All results from a given calculation for CNN (Diazocarbene)

using model chemistry: ROMP2/daug-cc-pVTZ

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 ROMP2/daug-cc-pVTZ
 hartrees
Energy at 0K-147.186127
Energy at 298.15K 
HF Energy-146.651406
Nuclear repulsion energy48.221972
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 ROMP2/daug-cc-pVTZ
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 6668 6668        
2 Σ 1892 1892        
3 Π 452 452        
3 Π 452 452        

Unscaled Zero Point Vibrational Energy (zpe) 4731.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4731.9 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 ROMP2/daug-cc-pVTZ
B
0.42613

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/daug-cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.325
N2 0.000 0.000 -0.014
N3 0.000 0.000 1.149

Atom - Atom Distances (Å)
  C1 N2 N3
C11.31062.4741
N21.31061.1635
N32.47411.1635

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
Charges from optimized geometry at ROMP2/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.346      
2 N 1.049      
3 N -0.704      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 31.027
(<r2>)1/2 5.570