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All results from a given calculation for N2O4 (Dinitrogen tetroxide)

using model chemistry: MP2/CEP-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1Ag
Energy calculated at MP2/CEP-31G*
 hartrees
Energy at 0K-82.918524
Energy at 298.15K-82.921643
HF Energy-81.798912
Nuclear repulsion energy124.455976
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-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 Ag 1391 1321 0.00      
2 Ag 782 743 0.00      
3 Ag 244 232 0.00      
4 Au 100 95 0.00      
5 B1u 1269 1205 397.83      
6 B1u 710 674 216.53      
7 B2g 628 596 0.00      
8 B2u 1967 1868 218.53      
9 B2u 188 179 0.08      
10 B3g 1936 1838 0.00      
11 B3g 462 438 0.00      
12 B3u 396 376 4.93      

Unscaled Zero Point Vibrational Energy (zpe) 5036.9 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 4782.0 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-31G*
ABC
0.20433 0.11391 0.07314

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.918
N2 0.000 0.000 -0.918
O3 0.000 1.136 1.394
O4 0.000 -1.136 1.394
O5 0.000 1.136 -1.394
O6 0.000 -1.136 -1.394

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5 O6
N11.83621.23141.23142.57622.5762
N21.83622.57622.57621.23141.2314
O31.23142.57622.27112.78873.5965
O41.23142.57622.27113.59652.7887
O52.57621.23142.78873.59652.2711
O62.57621.23143.59652.78872.2711

picture of Dinitrogen tetroxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O5 112.752 N1 N2 O6 112.752
N2 N1 O3 112.752 N2 N1 O4 112.752
O3 N1 O4 134.495 O5 N2 O6 134.495
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability