return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CNN (Diazocarbene)

using model chemistry: PBEPBE/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 PBEPBE/6-31G
 hartrees
Energy at 0K-147.228544
Energy at 298.15K 
HF Energy-147.228544
Nuclear repulsion energy47.342193
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 PBEPBE/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 1433 1413 0.06 20.49 0.30 0.47
2 Σ 1188 1172 12.22 26.03 0.43 0.60
3 Π 349 344 3.46 0.17 0.75 0.86
3 Π 349 344 3.46 0.17 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1659.1 cm-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 1636.2 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 PBEPBE/6-31G
B
0.41468

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.322
N2 0.000 0.000 -0.051
N3 0.000 0.000 1.184

Atom - Atom Distances (Å)
  C1 N2 N3
C11.27072.5064
N21.27071.2357
N32.50641.2357

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 PBEPBE/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.152      
2 N -0.195      
3 N 0.043      


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 0.541 0.541
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.781 0.000 0.000
y 0.000 -15.781 0.000
z 0.000 0.000 -21.295
Traceless
 xyz
x 2.757 0.000 0.000
y 0.000 2.757 0.000
z 0.000 0.000 -5.515
Polar
3z2-r2-11.029
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 1.840 0.000 0.000
y 0.000 1.840 0.000
z 0.000 0.000 5.536


<r2> (average value of r2) Å2
<r2> 31.328
(<r2>)1/2 5.597