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

using model chemistry: QCISD(T)=FULL/cc-pVQZ

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)=FULL/cc-pVQZ
 hartrees
Energy at 0K-204.955788
Energy at 298.15K 
HF Energy-204.125641
Nuclear repulsion energy64.993701
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)=FULL/cc-pVQZ
Rotational Constants (cm-1) from geometry optimized at QCISD(T)=FULL/cc-pVQZ
ABC
8.00547 0.43510 0.41267

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.323
O2 0.000 1.101 -0.142
O3 0.000 -1.101 -0.142

Atom - Atom Distances (Å)
  N1 O2 O3
N11.19471.1947
O21.19472.2010
O31.19472.2010

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 134.191
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability