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All results from a given calculation for CNN (Diazocarbene)

using model chemistry: TPSSh/6-31+G**

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 TPSSh/6-31+G**
 hartrees
Energy at 0K-147.460989
Energy at 298.15K 
HF Energy-147.460989
Nuclear repulsion energy48.312215
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 TPSSh/6-31+G**
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 1507 1450 0.95 38.42 0.23 0.37
2 Σ 1280 1232 15.78 25.68 0.35 0.52
3 Π 386 372 6.07 0.03 0.75 0.86
3 Π 386 372 6.07 0.03 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1779.3 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 1712.5 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 TPSSh/6-31+G**
B
0.43177

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.296
N2 0.000 0.000 -0.049
N3 0.000 0.000 1.160

Atom - Atom Distances (Å)
  C1 N2 N3
C11.24712.4564
N21.24711.2093
N32.45641.2093

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 TPSSh/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.117      
2 N 0.025      
3 N 0.092      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.750 0.750
CHELPG        
AIM        
ESP        


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 2.383 0.000 0.000
y 0.000 2.383 0.000
z 0.000 0.000 6.112


<r2> (average value of r2) Å2
<r2> 30.676
(<r2>)1/2 5.539