return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/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 MP2/cc-pVTZ
 hartrees
Energy at 0K-334.498187
Energy at 298.15K-334.500407
HF Energy-333.348791
Nuclear repulsion energy161.937393
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/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' 1837 1744 270.86      
2 A' 1798 1708 233.38      
3 A' 1313 1246 296.84      
4 A' 791 751 107.14      
5 A' 653 620 0.10      
6 A' 312 296 5.76      
7 A' 198 188 0.32      
8 A" 447 424 5.12      
9 A" 168 160 0.20      

Unscaled Zero Point Vibrational Energy (zpe) 3758.5 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 3568.7 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/cc-pVTZ
ABC
0.42123 0.14264 0.10655

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.713 -1.067 0.000
N2 0.000 0.636 0.000
O3 0.198 -1.773 0.000
O4 1.207 0.592 0.000
O5 -0.781 1.557 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N11.84601.15272.53682.6248
N21.84602.41711.20761.2078
O31.15272.41712.57063.4711
O42.53681.20762.57062.2101
O52.62481.20783.47112.2101

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 110.609 N1 N2 O5 116.977
N2 N1 O3 105.059 O4 N2 O5 132.415
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability