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

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G*
 hartrees
Energy at 0K-409.169072
Energy at 298.15K 
HF Energy-408.012909
Nuclear repulsion energy235.370977
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)/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 1394 1341        
2 Ag 799 769        
3 Ag 279 268        
4 Au 92 88        
5 B1u 1292 1243        
6 B1u 742 714        
7 B2g 654 630        
8 B2u 1813 1744        
9 B2u 237 228        
10 B3g 1784 1717        
11 B3g 497 478        
12 B3u 428 412        

Unscaled Zero Point Vibrational Energy (zpe) 5005.7 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 4816.0 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)/6-31G*
ABC
0.21139 0.12292 0.07773

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.880
N2 0.000 0.000 -0.880
O3 0.000 1.116 1.343
O4 0.000 -1.116 1.343
O5 0.000 1.116 -1.343
O6 0.000 -1.116 -1.343

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5 O6
N11.76021.20871.20872.48802.4880
N21.76022.48802.48801.20871.2087
O31.20872.48802.23292.68663.4933
O41.20872.48802.23293.49332.6866
O52.48801.20872.68663.49332.2329
O62.48801.20873.49332.68662.2329

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 112.534 N1 N2 O6 112.534
N2 N1 O3 112.534 N2 N1 O4 112.534
O3 N1 O4 134.933 O5 N2 O6 134.933
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability