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

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-204.681535
Energy at 298.15K-204.682587
HF Energy-204.046553
Nuclear repulsion energy64.548912
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 MP2/6-31G(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 A1 1384 1307 0.25 5249272.00 0.33 0.50
2 A1 766 723 5.22 6.12 0.24 0.38
3 B2 3659 3456 36082.95 872287.60 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2904.4 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 2743.3 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 MP2/6-31G(2df,p)
ABC
7.94882 0.42877 0.40683

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.325
O2 0.000 1.109 -0.142
O3 0.000 -1.109 -0.142

Atom - Atom Distances (Å)
  N1 O2 O3
N11.20281.2028
O21.20282.2172
O31.20282.2172

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 134.346
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability