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

using model chemistry: QCISD(T)/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(T)/cc-pVTZ
 hartrees
Energy at 0K-204.802465
Energy at 298.15K-204.803476
HF Energy-204.107797
Nuclear repulsion energy64.646541
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(T)/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 1322 1254        
2 A1 686 651        
3 B2 1619 1536        

Unscaled Zero Point Vibrational Energy (zpe) 1813.7 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 1720.5 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(T)/cc-pVTZ
ABC
7.88318 0.43068 0.40837

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.326
O2 0.000 1.106 -0.143
O3 0.000 -1.106 -0.143

Atom - Atom Distances (Å)
  N1 O2 O3
N11.20131.2013
O21.20132.2123
O31.20132.2123

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 134.084
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability