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

using model chemistry: MP3/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1Ag
Energy calculated at MP3/TZVP
 hartrees
Energy at 0K-409.314693
Energy at 298.15K 
HF Energy-408.177293
Nuclear repulsion energy241.957018
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 MP3/TZVP
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 1475 1380 0.00      
2 Ag 879 822 0.00      
3 Ag 350 328 0.00      
4 Au 53 49 0.00      
5 B1u 1389 1299 440.25      
6 B1u 815 762 229.88      
7 B2g 685 641 0.00      
8 B2u 1942 1816 838.94      
9 B2u 296 277 0.13      
10 B3g 1903 1780 0.00      
11 B3g 563 527 0.00      
12 B3u 476 445 18.89      

Unscaled Zero Point Vibrational Energy (zpe) 5412.9 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 5062.2 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 MP3/TZVP
ABC
0.22373 0.13002 0.08223

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/TZVP

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.847
N2 0.000 0.000 -0.847
O3 0.000 1.085 1.308
O4 0.000 -1.085 1.308
O5 0.000 1.085 -1.308
O6 0.000 -1.085 -1.308

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5 O6
N11.69491.17911.17912.41362.4136
N21.69492.41362.41361.17911.1791
O31.17912.41362.17042.61693.3998
O41.17912.41362.17043.39982.6169
O52.41361.17912.61693.39982.1704
O62.41361.17913.39982.61692.1704

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 113.017 N1 N2 O6 113.017
N2 N1 O3 113.017 N2 N1 O4 113.017
O3 N1 O4 133.965 O5 N2 O6 133.965
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability