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

using model chemistry: QCISD/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 QCISD/6-31G
 hartrees
Energy at 0K-408.584479
Energy at 298.15K 
HF Energy-407.755682
Nuclear repulsion energy230.239961
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 QCISD/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 1237 1192 0.00      
2 Ag 763 735 0.00      
3 Ag 315 303 0.00      
4 Au 85 82 0.00      
5 B1u 1165 1123 349.18      
6 B1u 720 694 169.85      
7 B2g 605 583 0.00      
8 B2u 1511 1456 423.59      
9 B2u 237 228 0.25      
10 B3g 1495 1441 0.00      
11 B3g 456 439 0.00      
12 B3u 412 397 11.38      

Unscaled Zero Point Vibrational Energy (zpe) 4500.2 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 4336.4 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 QCISD/6-31G
ABC
0.20196 0.11815 0.07454

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.890
N2 0.000 0.000 -0.890
O3 0.000 1.142 1.372
O4 0.000 -1.142 1.372
O5 0.000 1.142 -1.372
O6 0.000 -1.142 -1.372

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5 O6
N11.77981.23991.23992.53422.5342
N21.77982.53422.53421.23991.2399
O31.23992.53422.28442.74473.5710
O41.23992.53422.28443.57102.7447
O52.53421.23992.74473.57102.2844
O62.53421.23993.57102.74472.2844

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 112.899 N1 N2 O6 112.899
N2 N1 O3 112.899 N2 N1 O4 112.899
O3 N1 O4 134.201 O5 N2 O6 134.201
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability