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

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-409.613026
Energy at 298.15K-409.616272
HF Energy-408.198832
Nuclear repulsion energy234.775421
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/Def2TZVPP
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 1405 1337 0.00      
2 Ag 819 779 0.00      
3 Ag 259 246 0.00      
4 Au 98 93 0.00      
5 B1u 1276 1214 408.33      
6 B1u 744 707 250.04      
7 B2g 654 622 0.00      
8 B2u 1945 1850 332.33      
9 B2u 200 191 0.04      
10 B3g 1910 1818 0.00      
11 B3g 480 456 0.00      
12 B3u 408 388 8.73      

Unscaled Zero Point Vibrational Energy (zpe) 5098.6 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 4851.3 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/Def2TZVPP
ABC
0.21509 0.11825 0.07630

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

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 1.108 1.372
O4 0.000 -1.108 1.372
O5 0.000 1.108 -1.372
O6 0.000 -1.108 -1.372

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5 O6
N11.82241.20001.20002.53772.5377
N21.82242.53772.53771.20001.2000
O31.20002.53772.21622.74353.5268
O41.20002.53772.21623.52682.7435
O52.53771.20002.74353.52682.2162
O62.53771.20003.52682.74352.2162

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 112.569 N1 N2 O6 112.569
N2 N1 O3 112.569 N2 N1 O4 112.569
O3 N1 O4 134.861 O5 N2 O6 134.861
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability