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

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G
 hartrees
Energy at 0K-204.310980
Energy at 298.15K-204.312008
HF Energy-203.895938
Nuclear repulsion energy62.039493
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 MP2=FULL/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 1269 1205 0.21 10365.71 0.34 0.50
2 A1 730 693 9.05 6727.85 0.34 0.51
3 B2 2148 2041 1528.91 15100.75 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2073.0 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 1969.6 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 MP2=FULL/6-31G
ABC
7.14475 0.39751 0.37656

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.342
O2 0.000 1.151 -0.150
O3 0.000 -1.151 -0.150

Atom - Atom Distances (Å)
  N1 O2 O3
N11.25221.2522
O21.25222.3028
O31.25222.3028

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 133.709
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability