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

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/6-31+G**
 hartrees
Energy at 0K-409.864103
Energy at 298.15K 
HF Energy-409.458846
Nuclear repulsion energy233.939679
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 B2PLYP=FULL/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 1401 1333 0.00      
2 Ag 812 772 0.00      
3 Ag 271 257 0.00      
4 Au 87 83 0.00      
5 B1u 1269 1207 451.47      
6 B1u 728 693 259.67      
7 B2g 646 614 0.00      
8 B2u 1810 1721 545.52      
9 B2u 209 199 0.05      
10 B3g 1783 1695 0.00      
11 B3g 475 452 0.00      
12 B3u 415 394 12.32      

Unscaled Zero Point Vibrational Energy (zpe) 4953.1 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 4710.4 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 B2PLYP=FULL/6-31+G**
ABC
0.21317 0.11797 0.07594

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31+G**

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.905
N2 0.000 0.000 -0.905
O3 0.000 1.112 1.369
O4 0.000 -1.112 1.369
O5 0.000 1.112 -1.369
O6 0.000 -1.112 -1.369

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5 O6
N11.81091.20461.20462.53182.5318
N21.81092.53182.53181.20461.2046
O31.20462.53182.22352.73843.5274
O41.20462.53182.22353.52742.7384
O52.53181.20462.73843.52742.2235
O62.53181.20463.52742.73842.2235

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 112.642 N1 N2 O6 112.642
N2 N1 O3 112.642 N2 N1 O4 112.642
O3 N1 O4 134.715 O5 N2 O6 134.715
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability