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

using model chemistry: QCISD(T)/aug-cc-pVDZ

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(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-409.332438
Energy at 298.15K 
HF Energy-408.090135
Nuclear repulsion energy234.940454
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(T)/aug-cc-pVDZ
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 1373 1343        
2 Ag 771 754        
3 Ag 183 179        
4 Au 147 144        
5 B1u 1234 1207        
6 B1u 736 719        
7 B2g 630 616        
8 B2u 1754 1715        
9 B2u 92 90        
10 B3g 1712 1674        
11 B3g 428 418        
12 B3u 369 360        

Unscaled Zero Point Vibrational Energy (zpe) 4715.1 cm-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 4610.4 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(T)/aug-cc-pVDZ
ABC
0.21288 0.12067 0.07701

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-cc-pVDZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.891
N2 0.000 0.000 -0.891
O3 0.000 1.113 1.355
O4 0.000 -1.113 1.355
O5 0.000 1.113 -1.355
O6 0.000 -1.113 -1.355

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5 O6
N11.78191.20541.20542.50642.5064
N21.78192.50642.50641.20541.2054
O31.20542.50642.22512.71013.5065
O41.20542.50642.22513.50652.7101
O52.50641.20542.71013.50652.2251
O62.50641.20543.50652.71012.2251

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 112.643 N1 N2 O6 112.643
N2 N1 O3 112.643 N2 N1 O4 112.643
O3 N1 O4 134.714 O5 N2 O6 134.714
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability