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

using model chemistry: CCD/aug-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 CCD/aug-cc-pVTZ
 hartrees
Energy at 0K-409.561771
Energy at 298.15K 
HF Energy-408.206147
Nuclear repulsion energy242.566037
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 CCD/aug-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 1466 1403 0.00      
2 Ag 870 833 0.00      
3 Ag 361 346 0.00      
4 Au 84 81 0.00      
5 B1u 1372 1313 395.47      
6 B1u 804 769 209.15      
7 B2g 792 758 0.00      
8 B2u 1929 1846 781.22      
9 B2u 291 278 0.00      
10 B3g 1889 1807 0.00      
11 B3g 566 541 0.00      
12 B3u 509 487 21.15      

Unscaled Zero Point Vibrational Energy (zpe) 5465.9 cm-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 5230.9 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 CCD/aug-cc-pVTZ
ABC
0.22253 0.13240 0.08301

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.840
N2 0.000 0.000 -0.840
O3 0.000 1.088 1.297
O4 0.000 -1.088 1.297
O5 0.000 1.088 -1.297
O6 0.000 -1.088 -1.297

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5 O6
N11.67941.18021.18022.39752.3975
N21.67942.39752.39751.18021.1802
O31.18022.39752.17632.59343.3855
O41.18022.39752.17633.38552.5934
O52.39751.18022.59343.38552.1763
O62.39751.18023.38552.59342.1763

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 112.782 N1 N2 O6 112.782
N2 N1 O3 112.782 N2 N1 O4 112.782
O3 N1 O4 134.437 O5 N2 O6 134.437
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability