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

using model chemistry: MP2=FULL/3-21G

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/3-21G
 hartrees
Energy at 0K-203.251383
Energy at 298.15K-203.252395
HF Energy-202.833508
Nuclear repulsion energy61.129829
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/3-21G
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 1160 1108 0.45 700909.80 0.33 0.50
2 A1 709 677 8.55 306515.00 0.33 0.50
3 B2 3191 3046 19356.84 1520489.00 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2529.7 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 2415.4 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/3-21G
ABC
6.90269 0.38619 0.36573

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.348
O2 0.000 1.168 -0.152
O3 0.000 -1.168 -0.152

Atom - Atom Distances (Å)
  N1 O2 O3
N11.27091.2709
O21.27092.3363
O31.27092.3363

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 133.593
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability