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

using model chemistry: CCSD/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-409.561912
Energy at 298.15K 
HF Energy-408.217958
Nuclear repulsion energy242.058842
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/Def2TZVPP
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 1447 1447 0.00      
2 Ag 867 867 0.00      
3 Ag 360 360 0.00      
4 Au 80 80 0.00      
5 B1u 1349 1349 401.98      
6 B1u 796 796 215.55      
7 B2g 772 772 0.00      
8 B2u 1867 1867 762.38      
9 B2u 289 289 0.01      
10 B3g 1831 1831 0.00      
11 B3g 558 558 0.00      
12 B3u 502 502 19.96      

Unscaled Zero Point Vibrational Energy (zpe) 5358.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5358.3 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 CCSD/Def2TZVPP
ABC
0.22162 0.13185 0.08267

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/Def2TZVPP

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.841
N2 0.000 0.000 -0.841
O3 0.000 1.090 1.300
O4 0.000 -1.090 1.300
O5 0.000 1.090 -1.300
O6 0.000 -1.090 -1.300

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5 O6
N11.68201.18291.18292.40222.4022
N21.68202.40222.40221.18291.1829
O31.18292.40222.18072.59903.3927
O41.18292.40222.18073.39272.5990
O52.40221.18292.59903.39272.1807
O62.40221.18293.39272.59902.1807

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 112.807 N1 N2 O6 112.807
N2 N1 O3 112.807 N2 N1 O4 112.807
O3 N1 O4 134.385 O5 N2 O6 134.385
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability