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

using model chemistry: ROMP2/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-204.786037
Energy at 298.15K-204.787083
HF Energy-204.096458
Nuclear repulsion energy64.440192
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/cc-pVTZ
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 1323 1323        
2 A1 762 762        
3 B2 1843 1843        

Unscaled Zero Point Vibrational Energy (zpe) 1963.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1963.6 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 ROMP2/cc-pVTZ
ABC
7.46917 0.43073 0.40725

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.335
O2 0.000 1.106 -0.147
O3 0.000 -1.106 -0.147

Atom - Atom Distances (Å)
  N1 O2 O3
N11.20631.2063
O21.20632.2122
O31.20632.2122

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 132.961
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.469      
2 O -0.234      
3 O -0.234      


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> 30.824
(<r2>)1/2 5.552