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

using model chemistry: G3MP2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1Ag
Energy calculated at G3MP2
 hartrees
Energy at 0K-409.730584
Energy at 298.15K-409.724693
HF Energy-408.038212
Nuclear repulsion energy248.758350
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 HF/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 1614 1521 0.00 46.89 0.57 0.73
2 Ag 960 904 0.00 20.36 0.21 0.35
3 Ag 461 434 0.00 27.66 0.37 0.54
4 Au 66 62 0.00 0.00 0.00 0.00
5 B1u 1543 1454 435.51 0.00 0.00 0.00
6 B1u 884 832 223.19 0.00 0.00 0.00
7 B2g 898 846 0.00 1.35 0.75 0.86
8 B2u 2038 1920 1197.45 0.00 0.00 0.00
9 B2u 372 350 0.10 0.00 0.00 0.00
10 B3g 2011 1895 0.00 2.06 0.75 0.86
11 B3g 643 606 0.00 5.45 0.75 0.86
12 B3u 595 560 46.10 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 6041.3 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 5692.1 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 MP2=FULL/6-31G*
ABC
0.20947 0.11741 0.07524

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.911
N2 0.000 0.000 -0.911
O3 0.000 1.122 1.372
O4 0.000 -1.122 1.372
O5 0.000 1.122 -1.372
O6 0.000 -1.122 -1.372

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5 O6
N11.82111.21261.21262.54292.5429
N21.82112.54292.54291.21261.2126
O31.21262.54292.24312.74323.5435
O41.21262.54292.24313.54352.7432
O52.54291.21262.74323.54352.2431
O62.54291.21263.54352.74322.2431

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 113.420 N1 N2 O6 113.420
N2 N1 O3 113.420 N2 N1 O4 113.420
O3 N1 O4 133.161 O5 N2 O6 133.161
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability