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

using model chemistry: CCSD(T)=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1Ag
Energy calculated at CCSD(T)=FULL/6-31G*
 hartrees
Energy at 0K-409.185390
Energy at 298.15K 
HF Energy-408.013843
Nuclear repulsion energy235.634148
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 CCSD(T)=FULL/6-31G*
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 1396 1355        
2 Ag 801 777        
3 Ag 281 273        
4 Au 94 91        
5 B1u 1295 1257        
6 B1u 744 722        
7 B2g 663 644        
8 B2u 1819 1766        
9 B2u 238 231        
10 B3g 1790 1737        
11 B3g 499 485        
12 B3u 433 420        

Unscaled Zero Point Vibrational Energy (zpe) 5025.9 cm-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 4878.7 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 CCSD(T)=FULL/6-31G*
ABC
0.21167 0.12334 0.07793

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/6-31G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.879
N2 0.000 0.000 -0.879
O3 0.000 1.116 1.341
O4 0.000 -1.116 1.341
O5 0.000 1.116 -1.341
O6 0.000 -1.116 -1.341

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5 O6
N11.75731.20771.20772.48432.4843
N21.75732.48432.48431.20771.2077
O31.20772.48432.23142.68203.4889
O41.20772.48432.23143.48892.6820
O52.48431.20772.68203.48892.2314
O62.48431.20773.48892.68202.2314

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 112.510 N1 N2 O6 112.510
N2 N1 O3 112.510 N2 N1 O4 112.510
O3 N1 O4 134.981 O5 N2 O6 134.981
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability