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All results from a given calculation for CNN (Diazocarbene)

using model chemistry: G4

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 G4
 hartrees
Energy at 0K-147.392367
Energy at 298.15K-147.388423
HF Energy-147.453385
Nuclear repulsion energy48.608214
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/6-31G(2df,p)
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 1535 1482 0.01 31.04 0.30 0.46
2 Σ 1287 1242 12.48 18.80 0.31 0.47
3 Π 404 390 7.97 0.01 0.75 0.86
3 Π 404 390 7.97 0.01 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1815.0 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 1751.5 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/6-31G(2df,p)
B
0.43713

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.287
N2 0.000 0.000 -0.050
N3 0.000 0.000 1.154

Atom - Atom Distances (Å)
  C1 N2 N3
C11.23732.4412
N21.23731.2039
N32.44121.2039

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/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.112      
2 N 0.250      
3 N -0.137      


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 0.665 0.665
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 30.119
(<r2>)1/2 5.488