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All results from a given calculation for CNN (Diazocarbene)

using model chemistry: BLYP/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-147.431043
Energy at 298.15K 
HF Energy-147.431043
Nuclear repulsion energy48.092679
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/6-31G(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 1500 1491 0.68 7.98 0.33 0.50
2 Σ 1235 1228 12.17 31.31 0.33 0.49
3 Π 378 376 8.88 0.11 0.75 0.86
3 Π 378 376 8.88 0.11 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1745.1 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 1735.5 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 BLYP/6-31G(2df,p)
B
0.42755

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.305
N2 0.000 0.000 -0.045
N3 0.000 0.000 1.164

Atom - Atom Distances (Å)
  C1 N2 N3
C11.25942.4687
N21.25941.2093
N32.46871.2093

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/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.116      
2 N 0.273      
3 N -0.157      


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 0.679 0.679
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.650 0.000 0.000
y 0.000 -15.650 0.000
z 0.000 0.000 -20.876
Traceless
 xyz
x 2.613 0.000 0.000
y 0.000 2.613 0.000
z 0.000 0.000 -5.226
Polar
3z2-r2-10.452
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 2.141 0.000 0.000
y 0.000 2.141 0.000
z 0.000 0.000 5.465


<r2> (average value of r2) Å2
<r2> 30.575
(<r2>)1/2 5.529