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All results from a given calculation for CNN (Diazocarbene)

using model chemistry: PBE1PBE/TZVP

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 PBE1PBE/TZVP
 hartrees
Energy at 0K-147.321601
Energy at 298.15K 
HF Energy-147.321601
Nuclear repulsion energy48.885497
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 PBE1PBE/TZVP
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 1540 1478 0.88 59.96 0.25 0.40
2 Σ 1305 1253 17.12 14.58 0.40 0.57
3 Π 384 369 6.70 0.04 0.75 0.86
3 Π 384 369 6.70 0.04 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1806.7 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 1733.8 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 PBE1PBE/TZVP
B
0.44217

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.280
N2 0.000 0.000 -0.050
N3 0.000 0.000 1.147

Atom - Atom Distances (Å)
  C1 N2 N3
C11.23032.4272
N21.23031.1970
N32.42721.1970

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 PBE1PBE/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.134      
2 N 0.212      
3 N -0.078      


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 0.788 0.788
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.919 0.000 0.000
y 0.000 -15.919 0.000
z 0.000 0.000 -21.610
Traceless
 xyz
x 2.845 0.000 0.000
y 0.000 2.845 0.000
z 0.000 0.000 -5.690
Polar
3z2-r2-11.381
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 2.285 0.000 0.000
y 0.000 2.285 0.000
z 0.000 0.000 5.855


<r2> (average value of r2) Å2
<r2> 30.188
(<r2>)1/2 5.494