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All results from a given calculation for NO3 (Nitrogen trioxide)

using model chemistry: MP2/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes all bonds equal 2A1'
Energy calculated at MP2/cc-pVTZ
 hartrees
Energy at 0K-279.828331
Energy at 298.15K-279.830766
HF Energy-278.867978
Nuclear repulsion energy118.804559
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/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' 1086 1031 0.00      
2 A2" 779 739 4.45      
3 E' 2397 2276 2973.99      
3 E' 2397 2276 2973.99      
4 E' 737 699 28.01      
4 E' 737 699 28.01      

Unscaled Zero Point Vibrational Energy (zpe) 4065.7 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 3860.4 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/cc-pVTZ
ABC
0.45545 0.45545 0.22773

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.000
O2 0.000 1.242 0.000
O3 1.076 -0.621 0.000
O4 -1.076 -0.621 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4
N11.24211.24211.2421
O21.24212.15132.1513
O31.24212.15132.1513
O41.24212.15132.1513

picture of Nitrogen trioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 N1 O3 120.000 O2 N1 O4 120.000
O3 N1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability