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

using model chemistry: MP3/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-409.528325
Energy at 298.15K 
HF Energy-408.201618
Nuclear repulsion energy243.376018
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/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 Ag 1485 1403 0.00      
2 Ag 876 828 0.00      
3 Ag 358 338 0.00      
4 Au 80 76 0.00      
5 B1u 1406 1328 404.03      
6 B1u 819 773 210.33      
7 B2g 795 751 0.00      
8 B2u 1963 1854 795.00      
9 B2u 300 284 0.08      
10 B3g 1923 1817 0.00      
11 B3g 574 542 0.00      
12 B3u 515 487 22.93      

Unscaled Zero Point Vibrational Energy (zpe) 5547.4 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 5240.6 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/cc-pVTZ
ABC
0.22424 0.13318 0.08356

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.836
N2 0.000 0.000 -0.836
O3 0.000 1.084 1.293
O4 0.000 -1.084 1.293
O5 0.000 1.084 -1.293
O6 0.000 -1.084 -1.293

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5 O6
N11.67201.17651.17652.38932.3893
N21.67202.38932.38931.17651.1765
O31.17652.38932.16802.58653.3749
O41.17652.38932.16803.37492.5865
O52.38931.17652.58653.37492.1680
O62.38931.17653.37492.58652.1680

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 112.871 N1 N2 O6 112.871
N2 N1 O3 112.871 N2 N1 O4 112.871
O3 N1 O4 134.258 O5 N2 O6 134.258
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability