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

using model chemistry: QCISD/aug-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 QCISD/aug-cc-pVTZ
 hartrees
Energy at 0K-204.784017
Energy at 298.15K-204.785068
HF Energy-204.114166
Nuclear repulsion energy65.204990
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 QCISD/aug-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 1387 1335 0.09      
2 A1 772 743 5.15      
3 B2 1643 1582 448.27      

Unscaled Zero Point Vibrational Energy (zpe) 1901.4 cm-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 1829.9 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 QCISD/aug-cc-pVTZ
ABC
8.25272 0.43656 0.41463

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.319
O2 0.000 1.099 -0.139
O3 0.000 -1.099 -0.139

Atom - Atom Distances (Å)
  N1 O2 O3
N11.19031.1903
O21.19032.1974
O31.19032.1974

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 134.745
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability