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

using model chemistry: QCISD/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-334.475008
Energy at 298.15K-334.477426
HF Energy-333.363807
Nuclear repulsion energy165.658742
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/cc-pVTZ
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' 1851 1769 311.07      
2 A' 1747 1669 390.37      
3 A' 1397 1335 186.62      
4 A' 835 798 21.63      
5 A' 731 699 32.74      
6 A' 335 320 32.82      
7 A' 269 257 1.27      
8 A" 537 513 11.68      
9 A" 137 131 0.75      

Unscaled Zero Point Vibrational Energy (zpe) 3919.2 cm-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 3744.8 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/cc-pVTZ
ABC
0.41776 0.15546 0.11330

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.675 -1.003 0.000
N2 0.000 0.596 0.000
O3 0.204 -1.736 0.000
O4 1.198 0.616 0.000
O5 -0.812 1.477 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N11.73561.14462.47592.4838
N21.73562.34111.19811.1980
O31.14462.34112.55403.3700
O42.47591.19812.55402.1862
O52.48381.19803.37002.1862

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 113.865 N1 N2 O5 114.456
N2 N1 O3 106.953 O4 N2 O5 131.679
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability