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

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 3 yes one long, two short 2B2

Conformer 1 (all bonds equal)

Jump to S1C2 S1C3
Vibrational Frequencies calculated at MP2/6-311G**
Rotational Constants (cm-1) from geometry optimized at MP2/6-311G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (one short, two long)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at MP2/6-311G**
Rotational Constants (cm-1) from geometry optimized at MP2/6-311G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (one long, two short)

Jump to S1C1 S1C2
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-279.627341
Energy at 298.15K-279.629503
HF Energy-278.884158
Nuclear repulsion energy117.340517
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 MP2/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 1364 1296 150.34      
2 A1 909 864 90.63      
3 A1 637 606 0.37      
4 B1 760 722 10.57      
5 B2 1903 1808 222.12      
6 B2 456 433 9.76      

Unscaled Zero Point Vibrational Energy (zpe) 3014.4 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 2864.3 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 MP2/6-311G**
ABC
0.45303 0.43316 0.22144

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.108
O2 0.000 0.000 1.273
O3 0.000 1.103 -0.590
O4 0.000 -1.103 -0.590

Atom - Atom Distances (Å)
  N1 O2 O3 O4
N11.38081.20371.2037
O21.38082.16492.1649
O31.20372.16492.2060
O41.20372.16492.2060

picture of Nitrogen trioxide state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 N1 O3 113.604 O2 N1 O4 113.604
O3 N1 O4 132.793
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability