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

using model chemistry: CCD/TZVP

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/TZVP
 hartrees
Energy at 0K-409.324158
Energy at 298.15K 
HF Energy-408.175101
Nuclear repulsion energy241.072144
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/TZVP
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 1461 1385 0.00      
2 Ag 875 830 0.00      
3 Ag 355 337 0.00      
4 Au 60 57 0.00      
5 B1u 1362 1291 432.93      
6 B1u 805 764 229.44      
7 B2g 686 650 0.00      
8 B2u 1924 1824 770.18      
9 B2u 289 274 0.08      
10 B3g 1888 1790 0.00      
11 B3g 554 526 0.00      
12 B3u 473 448 17.80      

Unscaled Zero Point Vibrational Energy (zpe) 5366.8 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 5087.7 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/TZVP
ABC
0.22185 0.12922 0.08166

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.851
N2 0.000 0.000 -0.851
O3 0.000 1.090 1.312
O4 0.000 -1.090 1.312
O5 0.000 1.090 -1.312
O6 0.000 -1.090 -1.312

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5 O6
N11.70191.18341.18342.42232.4223
N21.70192.42232.42231.18341.1834
O31.18342.42232.17962.62463.4116
O41.18342.42232.17963.41162.6246
O52.42231.18342.62463.41162.1796
O62.42231.18343.41162.62462.1796

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 112.944 N1 N2 O6 112.944
N2 N1 O3 112.944 N2 N1 O4 112.944
O3 N1 O4 134.112 O5 N2 O6 134.112
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability