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All results from a given calculation for CNN (Diazocarbene)

using model chemistry: HF/cc-pVQZ

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/cc-pVQZ
 hartrees
Energy at 0K-146.718809
Energy at 298.15K 
HF Energy-146.718809
Nuclear repulsion energy49.046860
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/cc-pVQZ
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 1750 1590 0.65 147.79 0.21 0.35
2 Σ 1176 1068 0.12 0.41 0.27 0.43
3 Π 402 365 3.37 0.54 0.75 0.86
3 Π 402 365 3.37 0.54 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1864.4 cm-1
Scaled (by 0.9084) Zero Point Vibrational Energy (zpe) 1693.6 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 HF/cc-pVQZ
B
0.44597

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/cc-pVQZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.261
N2 0.000 0.000 -0.073
N3 0.000 0.000 1.154

Atom - Atom Distances (Å)
  C1 N2 N3
C11.18792.4149
N21.18791.2270
N32.41491.2270

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/cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.008      
2 N -0.060      
3 N 0.051      


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 1.017 1.017
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.933 0.000 0.000
y 0.000 -15.933 0.000
z 0.000 0.000 -21.324
Traceless
 xyz
x 2.695 0.000 0.000
y 0.000 2.695 0.000
z 0.000 0.000 -5.391
Polar
3z2-r2-10.782
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 2.544 0.000 0.000
y 0.000 2.544 0.000
z 0.000 0.000 5.269


<r2> (average value of r2) Å2
<r2> 29.972
(<r2>)1/2 5.475