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All results from a given calculation for CNN (Diazocarbene)

using model chemistry: B97D3/Def2TZVPP

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 B97D3/Def2TZVPP
 hartrees
Energy at 0K-147.414957
Energy at 298.15K 
HF Energy-147.414957
Nuclear repulsion energy48.556840
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 B97D3/Def2TZVPP
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 1514 1493 3.94 9.55 0.20 0.33
2 Σ 1257 1240 15.15 39.21 0.32 0.49
3 Π 396 390 7.17 0.30 0.75 0.86
3 Π 396 390 7.17 0.30 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1780.9 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 1756.6 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 B97D3/Def2TZVPP
B
0.43561

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/Def2TZVPP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.294
N2 0.000 0.000 -0.042
N3 0.000 0.000 1.152

Atom - Atom Distances (Å)
  C1 N2 N3
C11.25202.4459
N21.25201.1939
N32.44591.1939

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 B97D3/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.120      
2 N 0.234      
3 N -0.114      


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 0.830 0.830
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.927 0.000 0.000
y 0.000 -15.927 0.000
z 0.000 0.000 -21.290
Traceless
 xyz
x 2.681 0.000 0.000
y 0.000 2.681 0.000
z 0.000 0.000 -5.363
Polar
3z2-r2-10.725
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 2.556 0.000 0.000
y 0.000 2.556 0.000
z 0.000 0.000 5.999


<r2> (average value of r2) Å2
<r2> 30.412
(<r2>)1/2 5.515