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

using model chemistry: CCD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1Ag
Energy calculated at CCD/6-311G**
 hartrees
Energy at 0K-409.285365
Energy at 298.15K 
HF Energy-408.141134
Nuclear repulsion energy242.026390
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 CCD/6-311G**
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 1483 1417 0.00      
2 Ag 877 838 0.00      
3 Ag 362 346 0.00      
4 Au 86 82 0.00      
5 B1u 1395 1333 411.60      
6 B1u 816 780 209.81      
7 B2g 749 715 0.00      
8 B2u 1972 1884 684.65      
9 B2u 297 283 0.19      
10 B3g 1936 1849 0.00      
11 B3g 564 539 0.00      
12 B3u 499 477 20.58      

Unscaled Zero Point Vibrational Energy (zpe) 5518.4 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 5270.7 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 CCD/6-311G**
ABC
0.22183 0.13163 0.08261

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G**

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 1.301
O4 0.000 -1.090 1.301
O5 0.000 1.090 -1.301
O6 0.000 -1.090 -1.301

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5 O6
N11.68261.18271.18272.40332.4033
N21.68262.40332.40331.18271.1827
O31.18272.40332.17972.60143.3939
O41.18272.40332.17973.39392.6014
O52.40331.18272.60143.39392.1797
O62.40331.18273.39392.60142.1797

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 112.858 N1 N2 O6 112.858
N2 N1 O3 112.858 N2 N1 O4 112.858
O3 N1 O4 134.284 O5 N2 O6 134.284
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability