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

using model chemistry: CCD/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 CCD/6-311G*
 hartrees
Energy at 0K-334.257414
Energy at 298.15K-334.259882
HF Energy-333.319665
Nuclear repulsion energy166.313617
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 CCD/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' 1913 1827 392.62      
2 A' 1885 1800 322.87      
3 A' 1442 1377 219.61      
4 A' 848 810 38.67      
5 A' 758 724 24.95      
6 A' 343 328 23.09      
7 A' 282 269 1.17      
8 A" 546 521 12.31      
9 A" 144 138 0.68      

Unscaled Zero Point Vibrational Energy (zpe) 4080.5 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 3897.3 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 CCD/6-311G*
ABC
0.41981 0.15703 0.11428

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.666 -0.996 0.000
N2 0.000 0.594 0.000
O3 0.210 -1.731 0.000
O4 1.192 0.621 0.000
O5 -0.819 1.462 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N11.72401.14382.46372.4625
N21.72402.33491.19241.1930
O31.14382.33492.54973.3547
O42.46371.19242.54972.1794
O52.46251.19303.35472.1794

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 114.051 N1 N2 O5 113.926
N2 N1 O3 107.277 O4 N2 O5 132.023
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability