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

using model chemistry: CCD/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 CCD/6-31G**
 hartrees
Energy at 0K-409.097866
Energy at 298.15K 
HF Energy-408.026489
Nuclear repulsion energy240.058540
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 CCD/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 1469 1377 0.00      
2 Ag 846 793 0.00      
3 Ag 351 329 0.00      
4 Au 86 81 0.00      
5 B1u 1388 1301 378.31      
6 B1u 789 740 192.89      
7 B2g 736 690 0.00      
8 B2u 1961 1839 596.38      
9 B2u 289 271 0.22      
10 B3g 1926 1806 0.00      
11 B3g 555 521 0.00      
12 B3u 486 456 22.48      

Unscaled Zero Point Vibrational Energy (zpe) 5441.3 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 5101.8 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 CCD/6-31G**
ABC
0.21680 0.13065 0.08152

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.843
N2 0.000 0.000 -0.843
O3 0.000 1.102 1.306
O4 0.000 -1.102 1.306
O5 0.000 1.102 -1.306
O6 0.000 -1.102 -1.306

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5 O6
N11.68561.19581.19582.41512.4151
N21.68562.41512.41511.19581.1958
O31.19582.41512.20482.61213.4182
O41.19582.41512.20483.41822.6121
O52.41511.19582.61213.41822.2048
O62.41511.19583.41822.61212.2048

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 112.793 N1 N2 O6 112.793
N2 N1 O3 112.793 N2 N1 O4 112.793
O3 N1 O4 134.414 O5 N2 O6 134.414
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability