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All results from a given calculation for NO2 (Nitrogen dioxide)

using model chemistry: ROMP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at ROMP2/6-31G*
 hartrees
Energy at 0K-204.567070
Energy at 298.15K-204.568105
HF Energy-204.009478
Nuclear repulsion energy63.605181
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 ROMP2/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1327 1327        
2 A1 744 744        
3 B2 1871 1871        

Unscaled Zero Point Vibrational Energy (zpe) 1970.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1970.7 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 ROMP2/6-31G*
ABC
7.10136 0.42108 0.39751

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.343
O2 0.000 1.119 -0.150
O3 0.000 -1.119 -0.150

Atom - Atom Distances (Å)
  N1 O2 O3
N11.22281.2228
O21.22282.2374
O31.22282.2374

picture of Nitrogen dioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 N1 O3 132.375
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.651      
2 O -0.325      
3 O -0.325      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


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> 31.363
(<r2>)1/2 5.600