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All results from a given calculation for N2O3 (Dinitrogen trioxide)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD/6-311G**
 hartrees
Energy at 0K-334.278986
Energy at 298.15K-334.281375
HF Energy-333.315710
Nuclear repulsion energy164.995653
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/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 1860 1775 310.28      
2 A' 1760 1679 363.61      
3 A' 1399 1335 207.03      
4 A' 831 793 32.16      
5 A' 725 692 25.77      
6 A' 321 306 26.55      
7 A' 263 251 2.27      
8 A" 522 498 10.72      
9 A" 144 137 0.69      

Unscaled Zero Point Vibrational Energy (zpe) 3912.7 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 3733.1 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 QCISD/6-311G**
ABC
0.41523 0.15381 0.11224

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.679 -1.012 0.000
N2 0.000 0.601 0.000
O3 0.206 -1.744 0.000
O4 1.201 0.619 0.000
O5 -0.813 1.484 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N11.75081.14802.48912.5002
N21.75082.35431.20111.2002
O31.14802.35432.56383.3851
O42.48911.20112.56382.1921
O52.50021.20023.38512.1921

picture of Dinitrogen trioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O4 113.656 N1 N2 O5 114.537
N2 N1 O3 106.762 O4 N2 O5 131.807
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability