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

using model chemistry: CISD/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 CISD/6-31G*
 hartrees
Energy at 0K-204.495321
Energy at 298.15K-204.496380
HF Energy-204.028714
Nuclear repulsion energy65.161984
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 CISD/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 1536 1422 3.60      
2 A1 777 719 5.94      
3 B2 3501 3242 30408.54      

Unscaled Zero Point Vibrational Energy (zpe) 2907.4 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 2691.7 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 CISD/6-31G*
ABC
8.25639 0.43589 0.41403

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.319
O2 0.000 1.100 -0.139
O3 0.000 -1.100 -0.139

Atom - Atom Distances (Å)
  N1 O2 O3
N11.19101.1910
O21.19102.1991
O31.19102.1991

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 134.785
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability