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

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1Ag
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-409.088028
Energy at 298.15K 
HF Energy-408.028987
Nuclear repulsion energy240.981108
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 MP3/6-31+G**
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 1479 1376 0.00      
2 Ag 849 790 0.00      
3 Ag 348 324 0.00      
4 Au 81 76 0.00      
5 B1u 1411 1313 383.52      
6 B1u 799 743 193.11      
7 B2g 736 685 0.00      
8 B2u 1976 1839 647.52      
9 B2u 298 277 0.29      
10 B3g 1939 1804 0.00      
11 B3g 565 526 0.00      
12 B3u 491 457 23.74      

Unscaled Zero Point Vibrational Energy (zpe) 5485.4 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 5104.2 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 MP3/6-31+G**
ABC
0.21852 0.13169 0.08217

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.838
N2 0.000 0.000 -0.838
O3 0.000 1.098 1.301
O4 0.000 -1.098 1.301
O5 0.000 1.098 -1.301
O6 0.000 -1.098 -1.301

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5 O6
N11.67591.19181.19182.40462.4046
N21.67592.40462.40461.19181.1918
O31.19182.40462.19612.60263.4054
O41.19182.40462.19613.40542.6026
O52.40461.19182.60263.40542.1961
O62.40461.19183.40542.60262.1961

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 112.880 N1 N2 O6 112.880
N2 N1 O3 112.880 N2 N1 O4 112.880
O3 N1 O4 134.240 O5 N2 O6 134.240
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability