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All results from a given calculation for CNN (Diazocarbene)

using model chemistry: BLYP/6-311G*

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 BLYP/6-311G*
 hartrees
Energy at 0K-147.463622
Energy at 298.15K 
HF Energy-147.463622
Nuclear repulsion energy48.115487
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 BLYP/6-311G*
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 1468 1465 2.72 11.99 0.31 0.47
2 Σ 1231 1228 13.19 32.42 0.39 0.56
3 Π 374 373 7.66 0.25 0.75 0.86
3 Π 374 373 7.66 0.25 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1723.9 cm-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 1719.6 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 BLYP/6-311G*
B
0.42799

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.304
N2 0.000 0.000 -0.046
N3 0.000 0.000 1.163

Atom - Atom Distances (Å)
  C1 N2 N3
C11.25832.4674
N21.25831.2092
N32.46741.2092

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 BLYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.018      
2 N 0.058      
3 N -0.040      


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 0.752 0.752
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.895 0.000 0.000
y 0.000 -15.895 0.000
z 0.000 0.000 -21.324
Traceless
 xyz
x 2.714 0.000 0.000
y 0.000 2.714 0.000
z 0.000 0.000 -5.429
Polar
3z2-r2-10.858
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 2.049 0.000 0.000
y 0.000 2.049 0.000
z 0.000 0.000 5.662


<r2> (average value of r2) Å2
<r2> 30.750
(<r2>)1/2 5.545