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All results from a given calculation for CNN (Diazocarbene)

using model chemistry: ROHF/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-146.649312
Energy at 298.15K 
HF Energy-146.649312
Nuclear repulsion energy48.055988
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/cc-pVDZ
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 2282 1964 341.21      
2 Σ 1090 939 40.93      
3 Π 306 263 0.35      
3 Π 306 263 0.35      

Unscaled Zero Point Vibrational Energy (zpe) 1991.8 cm-1
Scaled (by 0.8607) Zero Point Vibrational Energy (zpe) 1714.3 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/cc-pVDZ
B
0.42716

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.271
N2 0.000 0.000 -0.103
N3 0.000 0.000 1.193

Atom - Atom Distances (Å)
  C1 N2 N3
C11.16792.4640
N21.16791.2961
N32.46401.2961

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/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.045      
2 N -0.092      
3 N 0.047      


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 0.776 0.776
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.801 0.000 0.000
y 0.000 -15.801 0.000
z 0.000 0.000 -20.422
Traceless
 xyz
x 2.310 0.000 0.000
y 0.000 2.310 0.000
z 0.000 0.000 -4.620
Polar
3z2-r2-9.240
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> 30.561
(<r2>)1/2 5.528