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

using model chemistry: MP3=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 MP3=FULL/6-31G*
 hartrees
Energy at 0K-409.104499
Energy at 298.15K-409.108159
HF Energy-408.029466
Nuclear repulsion energy241.190025
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=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 1481 1389 0.00      
2 Ag 849 797 0.00      
3 Ag 349 328 0.00      
4 Au 85 80 0.00      
5 B1u 1413 1326 382.28      
6 B1u 800 751 193.60      
7 B2g 746 700 0.00      
8 B2u 1981 1859 649.43      
9 B2u 298 280 0.29      
10 B3g 1944 1824 0.00      
11 B3g 567 532 0.00      
12 B3u 495 465 23.88      

Unscaled Zero Point Vibrational Energy (zpe) 5504.3 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 5164.7 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 MP3=FULL/6-31G*
ABC
0.21876 0.13202 0.08233

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.870
N2 0.000 0.000 -0.870
O3 0.000 1.099 1.323
O4 0.000 -1.099 1.323
O5 0.000 1.099 -1.323
O6 0.000 -1.099 -1.323

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5 O6
N11.74061.18851.18852.45352.4535
N21.74062.45352.45351.18851.1885
O31.18852.45352.19742.64693.4401
O41.18852.45352.19743.44012.6469
O52.45351.18852.64693.44012.1974
O62.45351.18853.44012.64692.1974

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 112.412 N1 N2 O6 112.412
N2 N1 O3 112.412 N2 N1 O4 112.412
O3 N1 O4 135.175 O5 N2 O6 135.175
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability