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All results from a given calculation for CNN (Diazocarbene)

using model chemistry: B3LYP/STO-3G

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 B3LYP/STO-3G
 hartrees
Energy at 0K-145.517869
Energy at 298.15K 
HF Energy-145.517869
Nuclear repulsion energy45.289886
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 B3LYP/STO-3G
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 1679 1498 130.75 29.94 0.27 0.42
2 Σ 980 874 28.17 2.79 0.41 0.58
3 Π 283 252 0.59 0.08 0.75 0.86
3 Π 283 252 0.59 0.08 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1611.6 cm-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 1438.2 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 B3LYP/STO-3G
B
0.37992

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.354
N2 0.000 0.000 -0.099
N3 0.000 0.000 1.260

Atom - Atom Distances (Å)
  C1 N2 N3
C11.25532.6141
N21.25531.3589
N32.61411.3589

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 B3LYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.112      
2 N -0.177      
3 N 0.065      


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 0.599 0.599
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.191 0.000 0.000
y 0.000 -14.191 0.000
z 0.000 0.000 -18.564
Traceless
 xyz
x 2.186 0.000 0.000
y 0.000 2.186 0.000
z 0.000 0.000 -4.372
Polar
3z2-r2-8.744
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 0.904 0.000 0.000
y 0.000 0.904 0.000
z 0.000 0.000 3.410


<r2> (average value of r2) Å2
<r2> 31.957
(<r2>)1/2 5.653