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All results from a given calculation for CNN (Diazocarbene)

using model chemistry: B2PLYP/3-21G

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 B2PLYP/3-21G
 hartrees
Energy at 0K-146.435929
Energy at 298.15K 
HF Energy-146.349731
Nuclear repulsion energy47.027000
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 B2PLYP/3-21G
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 1627 1627 48.60 63.11 0.32 0.48
2 Σ 840 840 7.05 0.23 0.17 0.28
3 Π 368 368 1.05 0.09 0.75 0.86
3 Π 368 368 1.05 0.09 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1600.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1600.9 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 B2PLYP/3-21G
B
0.40993

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.310
N2 0.000 0.000 -0.085
N3 0.000 0.000 1.208

Atom - Atom Distances (Å)
  C1 N2 N3
C11.22442.5178
N21.22441.2934
N32.51781.2934

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 B2PLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.340      
2 N -0.418      
3 N 0.078      


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 0.715 0.715
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.768 0.000 0.000
y 0.000 -15.768 0.000
z 0.000 0.000 -20.772
Traceless
 xyz
x 2.502 0.000 0.000
y 0.000 2.502 0.000
z 0.000 0.000 -5.004
Polar
3z2-r2-10.008
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 1.603 0.000 0.000
y 0.000 1.603 0.000
z 0.000 0.000 4.738


<r2> (average value of r2) Å2
<r2> 31.447
(<r2>)1/2 5.608