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All results from a given calculation for CNN (Diazocarbene)

using model chemistry: M06-2X/6-31G(2df,p)

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 M06-2X/6-31G(2df,p)
 hartrees
Energy at 0K-147.393865
Energy at 298.15K 
HF Energy-147.393865
Nuclear repulsion energy48.751908
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 M06-2X/6-31G(2df,p)
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 1504 1432 3.60 64.77 0.27 0.42
2 Σ 1268 1207 9.10 2.08 0.47 0.64
3 Π 424 404 6.95 0.00 0.75 0.86
3 Π 424 404 6.95 0.00 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1809.6 cm-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 1723.5 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 M06-2X/6-31G(2df,p)
B
0.43994

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.282
N2 0.000 0.000 -0.053
N3 0.000 0.000 1.151

Atom - Atom Distances (Å)
  C1 N2 N3
C11.22902.4332
N21.22901.2042
N32.43321.2042

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 M06-2X/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.102      
2 N 0.209      
3 N -0.107      


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 0.564 0.564
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.704 0.000 0.000
y 0.000 -15.704 0.000
z 0.000 0.000 -20.554
Traceless
 xyz
x 2.425 0.000 0.000
y 0.000 2.425 0.000
z 0.000 0.000 -4.850
Polar
3z2-r2-9.700
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.109 0.000 0.000
y 0.000 2.109 0.000
z 0.000 0.000 5.274


<r2> (average value of r2) Å2
<r2> 29.975
(<r2>)1/2 5.475