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All results from a given calculation for CNN (Diazocarbene)

using model chemistry: HSEh1PBE/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 HSEh1PBE/3-21G*
 hartrees
Energy at 0K-146.457320
Energy at 298.15K 
HF Energy-146.457320
Nuclear repulsion energy47.592341
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 HSEh1PBE/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 1543 1481 8.89 62.49 0.31 0.48
2 Σ 1003 963 0.36 0.70 0.73 0.85
3 Π 403 387 1.76 0.01 0.75 0.86
3 Π 403 387 1.76 0.01 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1675.8 cm-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 1608.6 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 HSEh1PBE/3-21G*
B
0.41987

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.302
N2 0.000 0.000 -0.071
N3 0.000 0.000 1.187

Atom - Atom Distances (Å)
  C1 N2 N3
C11.23182.4893
N21.23181.2575
N32.48931.2575

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 HSEh1PBE/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.346      
2 N -0.411      
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 0.706 0.706
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.753 0.000 0.000
y 0.000 -15.753 0.000
z 0.000 0.000 -20.770
Traceless
 xyz
x 2.508 0.000 0.000
y 0.000 2.508 0.000
z 0.000 0.000 -5.017
Polar
3z2-r2-10.034
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 1.633 0.000 0.000
y 0.000 1.633 0.000
z 0.000 0.000 4.874


<r2> (average value of r2) Å2
<r2> 30.956
(<r2>)1/2 5.564