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All results from a given calculation for CNN (Diazocarbene)

using model chemistry: HF/CEP-121G*

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 HF/CEP-121G*
 hartrees
Energy at 0K-24.747883
Energy at 298.15K 
HF Energy-24.747883
Nuclear repulsion energy23.684081
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 HF/CEP-121G*
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 1780 1608 5.11 177.99 0.22 0.36
2 Σ 1139 1029 1.26 0.78 0.08 0.16
3 Π 382 345 2.35 1.25 0.75 0.86
3 Π 382 345 2.35 1.25 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1841.1 cm-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 1663.2 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 HF/CEP-121G*
B
0.43179

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.278
N2 0.000 0.000 -0.081
N3 0.000 0.000 1.176

Atom - Atom Distances (Å)
  C1 N2 N3
C11.19712.4535
N21.19711.2564
N32.45351.2564

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 HF/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.121      
2 N 0.071      
3 N 0.050      


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 0.999 0.999
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.805 0.000 0.000
y 0.000 -15.805 0.000
z 0.000 0.000 -21.379
Traceless
 xyz
x 2.787 0.000 0.000
y 0.000 2.787 0.000
z 0.000 0.000 -5.574
Polar
3z2-r2-11.149
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 2.205 0.000 0.000
y 0.000 2.205 0.000
z 0.000 0.000 5.226


<r2> (average value of r2) Å2
<r2> 24.507
(<r2>)1/2 4.950