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All results from a given calculation for CNN (Diazocarbene)

using model chemistry: ROHF/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 ROHF/6-311G*
 hartrees
Energy at 0K-146.668931
Energy at 298.15K 
HF Energy-146.668931
Nuclear repulsion energy48.226241
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 ROHF/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 2281 1952 362.05      
2 Σ 1090 933 42.12      
3 Π 316 271 0.19      
3 Π 316 271 0.19      

Unscaled Zero Point Vibrational Energy (zpe) 2001.8 cm-1
Scaled (by 0.8556) Zero Point Vibrational Energy (zpe) 1712.7 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 ROHF/6-311G*
B
0.43004

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.266
N2 0.000 0.000 -0.105
N3 0.000 0.000 1.190

Atom - Atom Distances (Å)
  C1 N2 N3
C11.16072.4555
N21.16071.2947
N32.45551.2947

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 ROHF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.179      
2 N -0.199      
3 N 0.020      


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 0.795 0.795
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.879 0.000 0.000
y 0.000 -15.879 0.000
z 0.000 0.000 -20.634
Traceless
 xyz
x 2.378 0.000 0.000
y 0.000 2.378 0.000
z 0.000 0.000 -4.755
Polar
3z2-r2-9.510
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 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 30.505
(<r2>)1/2 5.523