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All results from a given calculation for CNN (Diazocarbene)

using model chemistry: B3LYP/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 B3LYP/3-21G
 hartrees
Energy at 0K-146.615219
Energy at 298.15K 
HF Energy-146.615219
Nuclear repulsion energy47.446282
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/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 1526 1472 11.03 56.37 0.32 0.49
2 Σ 975 941 0.12 0.88 0.72 0.84
3 Π 392 378 1.98 0.01 0.75 0.86
3 Π 392 378 1.98 0.01 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1642.4 cm-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 1584.7 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/3-21G
B
0.41731

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.306
N2 0.000 0.000 -0.072
N3 0.000 0.000 1.191

Atom - Atom Distances (Å)
  C1 N2 N3
C11.23362.4967
N21.23361.2632
N32.49671.2632

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/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.328      
2 N -0.382      
3 N 0.054      


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 0.692 0.692
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.681 0.000 0.000
y 0.000 -15.681 0.000
z 0.000 0.000 -20.752
Traceless
 xyz
x 2.535 0.000 0.000
y 0.000 2.535 0.000
z 0.000 0.000 -5.070
Polar
3z2-r2-10.141
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 1.599 0.000 0.000
y 0.000 1.599 0.000
z 0.000 0.000 4.877


<r2> (average value of r2) Å2
<r2> 31.046
(<r2>)1/2 5.572