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All results from a given calculation for CNN (Diazocarbene)

using model chemistry: wB97X-D/6-31G*

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 wB97X-D/6-31G*
 hartrees
Energy at 0K-147.386612
Energy at 298.15K 
HF Energy-147.386612
Nuclear repulsion energy48.512841
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 wB97X-D/6-31G*
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 1560 1479 0.01 56.07 0.28 0.44
2 Σ 1288 1221 13.26 9.29 0.39 0.56
3 Π 398 378 6.33 0.00 0.75 0.86
3 Π 398 378 6.33 0.00 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1821.7 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 1727.9 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 wB97X-D/6-31G*
B
0.43564

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.288
N2 0.000 0.000 -0.053
N3 0.000 0.000 1.157

Atom - Atom Distances (Å)
  C1 N2 N3
C11.23492.4451
N21.23491.2102
N32.44511.2102

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 wB97X-D/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.048      
2 N 0.044      
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 0.544 0.544
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.612 0.000 0.000
y 0.000 -15.612 0.000
z 0.000 0.000 -20.731
Traceless
 xyz
x 2.560 0.000 0.000
y 0.000 2.560 0.000
z 0.000 0.000 -5.120
Polar
3z2-r2-10.239
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 1.882 0.000 0.000
y 0.000 1.882 0.000
z 0.000 0.000 5.314


<r2> (average value of r2) Å2
<r2> 30.163
(<r2>)1/2 5.492