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

using model chemistry: CCSD/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 CCSD/cc-pVTZ
 hartrees
Energy at 0K-204.764477
Energy at 298.15K-204.765535
HF Energy-204.111775
Nuclear repulsion energy65.373610
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 CCSD/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 1424 1341 0.52      
2 A1 781 735 7.17      
3 B2 1779 1674 589.10      

Unscaled Zero Point Vibrational Energy (zpe) 1991.9 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 1874.8 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 CCSD/cc-pVTZ
ABC
8.32041 0.43865 0.41668

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.317
O2 0.000 1.096 -0.139
O3 0.000 -1.096 -0.139

Atom - Atom Distances (Å)
  N1 O2 O3
N11.18721.1872
O21.18722.1921
O31.18722.1921

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 134.813
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability