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

using model chemistry: MP2/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/CEP-121G
 hartrees
Energy at 0K-66.699371
Energy at 298.15K-66.701091
HF Energy-65.934974
Nuclear repulsion energy81.047222
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/CEP-121G
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' 1763 1721 75.13      
2 A' 1428 1394 124.40      
3 A' 1167 1139 265.51      
4 A' 688 671 136.48      
5 A' 455 444 23.86      
6 A' 271 265 5.84      
7 A' 89 87 8.08      
8 A" 344 335 0.03      
9 A" 181 177 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 3192.8 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 3116.1 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 MP2/CEP-121G
ABC
0.40766 0.11562 0.09007

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.998 -1.257 0.000
N2 0.000 0.746 0.000
O3 0.121 -1.828 0.000
O4 1.224 0.333 0.000
O5 -0.471 1.942 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N12.23731.25662.73193.2420
N22.23732.57681.29151.2859
O31.25662.57682.42633.8166
O42.73191.29152.42632.3371
O53.24201.28593.81662.3371

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 97.857 N1 N2 O5 132.016
N2 N1 O3 90.562 O4 N2 O5 130.127
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability