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

using model chemistry: MP2/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1Ag
Energy calculated at MP2/CEP-121G
 hartrees
Energy at 0K-82.449174
Energy at 298.15K-82.451859
HF Energy-81.548877
Nuclear repulsion energy118.447512
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 MP2/CEP-121G
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 1281 1250 0.00      
2 Ag 719 702 0.00      
3 Ag 191 186 0.00      
4 Au 91 89 0.00      
5 B1u 1154 1127 440.83      
6 B1u 659 644 218.32      
7 B2g 519 507 0.00      
8 B2u 1973 1926 49.56      
9 B2u 128 125 0.01      
10 B3g 1932 1886 0.00      
11 B3g 363 354 0.00      
12 B3u 337 329 0.61      

Unscaled Zero Point Vibrational Energy (zpe) 4674.1 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 4561.9 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 MP2/CEP-121G
ABC
0.19135 0.09851 0.06503

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.997
N2 0.000 0.000 -0.997
O3 0.000 1.173 1.497
O4 0.000 -1.173 1.497
O5 0.000 1.173 -1.497
O6 0.000 -1.173 -1.497

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5 O6
N11.99351.27551.27552.75572.7557
N21.99352.75572.75571.27551.2755
O31.27552.75572.34692.99323.8036
O41.27552.75572.34693.80362.9932
O52.75571.27552.99323.80362.3469
O62.75571.27553.80362.99322.3469

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 113.073 N1 N2 O6 113.073
N2 N1 O3 113.073 N2 N1 O4 113.073
O3 N1 O4 133.854 O5 N2 O6 133.854
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability