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

using model chemistry: CCSD(T)/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)/6-31G*
 hartrees
Energy at 0K-334.166203
Energy at 298.15K-334.168249
HF Energy-333.210202
Nuclear repulsion energy160.310926
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 CCSD(T)/6-31G*
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' 1842 1772        
2 A' 1726 1661        
3 A' 1336 1286        
4 A' 765 736        
5 A' 618 594        
6 A' 256 246        
7 A' 191 184        
8 A" 437 421        
9 A" 148 143        

Unscaled Zero Point Vibrational Energy (zpe) 3660.1 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 3521.4 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 CCSD(T)/6-31G*
ABC
0.40763 0.14029 0.10437

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.737 -1.096 0.000
N2 0.000 0.649 0.000
O3 0.197 -1.790 0.000
O4 1.218 0.588 0.000
O5 -0.770 1.593 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N11.89431.16372.58012.6895
N21.89432.44671.21931.2185
O31.16372.44672.58733.5186
O42.58011.21932.58732.2277
O52.68951.21853.51862.2277

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 110.024 N1 N2 O5 117.904
N2 N1 O3 103.694 O4 N2 O5 132.072
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability