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

using model chemistry: QCISD/3-21G

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/3-21G
 hartrees
Energy at 0K-331.959178
Energy at 298.15K-331.961366
HF Energy-331.281160
Nuclear repulsion energy157.789254
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/3-21G
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' 1368 1326 163.10      
2 A' 1285 1245 140.73      
3 A' 1081 1047 131.48      
4 A' 723 701 11.64      
5 A' 634 614 18.97      
6 A' 349 339 14.40      
7 A' 227 220 1.16      
8 A" 456 442 6.15      
9 A" 151 146 0.75      

Unscaled Zero Point Vibrational Energy (zpe) 3137.0 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 3040.4 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 QCISD/3-21G
ABC
0.37963 0.14373 0.10426

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.766 -1.029 0.000
N2 0.000 0.619 0.000
O3 0.182 -1.783 0.000
O4 1.274 0.530 0.000
O5 -0.786 1.612 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N11.81691.21142.56722.6406
N21.81692.40921.27721.2663
O31.21142.40922.55823.5305
O42.56721.27722.55822.3269
O52.64061.26633.53052.3269

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 110.933 N1 N2 O5 116.711
N2 N1 O3 103.607 O4 N2 O5 132.355
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability