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

using model chemistry: CCSD(T)/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 CCSD(T)/cc-pVDZ
 hartrees
Energy at 0K-409.228398
Energy at 298.15K 
HF Energy-408.057168
Nuclear repulsion energy236.009297
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 CCSD(T)/cc-pVDZ
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 1414 1384        
2 Ag 820 803        
3 Ag 279 273        
4 Au 96 94        
5 B1u 1301 1274        
6 B1u 759 743        
7 B2g 677 663        
8 B2u 1835 1796        
9 B2u 232 228        
10 B3g 1803 1765        
11 B3g 496 485        
12 B3u 435 425        

Unscaled Zero Point Vibrational Energy (zpe) 5073.0 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 4965.4 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 CCSD(T)/cc-pVDZ
ABC
0.21409 0.12221 0.07780

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.888
N2 0.000 0.000 -0.888
O3 0.000 1.109 1.346
O4 0.000 -1.109 1.346
O5 0.000 1.109 -1.346
O6 0.000 -1.109 -1.346

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5 O6
N11.77591.20011.20012.49392.4939
N21.77592.49392.49391.20011.2001
O31.20012.49392.21872.69133.4880
O41.20012.49392.21873.48802.6913
O52.49391.20012.69133.48802.2187
O62.49391.20013.48802.69132.2187

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 112.420 N1 N2 O6 112.420
N2 N1 O3 112.420 N2 N1 O4 112.420
O3 N1 O4 135.159 O5 N2 O6 135.159
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability