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

using model chemistry: QCISD(T)/cc-pVTZ

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)/cc-pVTZ
 hartrees
Energy at 0K-409.629024
Energy at 298.15K 
HF Energy-408.187410
Nuclear repulsion energy237.801864
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)/cc-pVTZ
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 1389 1318        
2 Ag 825 783        
3 Ag 285 270        
4 Au 89 84        
5 B1u 1280 1214        
6 B1u 761 722        
7 B2g 703 667        
8 B2u 1795 1702        
9 B2u 243 230        
10 B3g 1764 1674        
11 B3g 509 483        
12 B3u 447 424        

Unscaled Zero Point Vibrational Energy (zpe) 5044.6 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 4785.3 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)/cc-pVTZ
ABC
0.21650 0.12491 0.07921

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.873
N2 0.000 0.000 -0.873
O3 0.000 1.103 1.333
O4 0.000 -1.103 1.333
O5 0.000 1.103 -1.333
O6 0.000 -1.103 -1.333

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5 O6
N11.74571.19521.19522.46602.4660
N21.74572.46602.46601.19521.1952
O31.19522.46602.20642.66523.4600
O41.19522.46602.20643.46002.6652
O52.46601.19522.66523.46002.2064
O62.46601.19523.46002.66522.2064

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 112.623 N1 N2 O6 112.623
N2 N1 O3 112.623 N2 N1 O4 112.623
O3 N1 O4 134.754 O5 N2 O6 134.754
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability