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

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1Ag
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-409.349282
Energy at 298.15K-409.352565
HF Energy-408.119952
Nuclear repulsion energy234.406907
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 MP2/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Ag 1422 1351 0.00      
2 Ag 826 785 0.00      
3 Ag 260 247 0.00      
4 Au 104 99 0.00      
5 B1u 1294 1229 414.19      
6 B1u 757 720 241.39      
7 B2g 646 614 0.00      
8 B2u 1982 1884 258.07      
9 B2u 206 196 0.16      
10 B3g 1952 1854 0.00      
11 B3g 482 458 0.00      
12 B3u 411 390 7.88      

Unscaled Zero Point Vibrational Energy (zpe) 5171.3 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 4913.8 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 MP2/6-311G**
ABC
0.21410 0.11817 0.07614

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.909
N2 0.000 0.000 -0.909
O3 0.000 1.109 1.367
O4 0.000 -1.109 1.367
O5 0.000 1.109 -1.367
O6 0.000 -1.109 -1.367

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5 O6
N11.81821.20001.20002.53182.5318
N21.81822.53182.53181.20001.2000
O31.20002.53182.21872.73343.5205
O41.20002.53182.21873.52052.7334
O52.53181.20002.73343.52052.2187
O62.53181.20003.52052.73342.2187

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 112.418 N1 N2 O6 112.418
N2 N1 O3 112.418 N2 N1 O4 112.418
O3 N1 O4 135.165 O5 N2 O6 135.165
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability