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

using model chemistry: wB97X-D/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 wB97X-D/6-31+G**
 hartrees
Energy at 0K-410.046578
Energy at 298.15K 
HF Energy-410.046578
Nuclear repulsion energy239.396873
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 wB97X-D/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 1487 1416 0.00 28.87 0.65 0.79
2 Ag 853 812 0.00 28.35 0.15 0.25
3 Ag 335 319 0.00 45.35 0.31 0.47
4 Au 83 79 0.00 0.00 0.00 0.00
5 B1u 1370 1305 463.78 0.00 0.00 0.00
6 B1u 772 735 240.17 0.00 0.00 0.00
7 B2g 724 690 0.00 0.49 0.75 0.86
8 B2u 1902 1812 757.38 0.00 0.00 0.00
9 B2u 264 251 0.07 0.00 0.00 0.00
10 B3g 1871 1782 0.00 11.61 0.75 0.86
11 B3g 534 508 0.00 9.04 0.75 0.86
12 B3u 469 447 19.22 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 5331.8 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 5077.4 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 wB97X-D/6-31+G**
ABC
0.21919 0.12695 0.08039

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31+G**

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.862
N2 0.000 0.000 -0.862
O3 0.000 1.096 1.323
O4 0.000 -1.096 1.323
O5 0.000 1.096 -1.323
O6 0.000 -1.096 -1.323

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5 O6
N11.72461.18921.18922.44482.4448
N21.72462.44482.44481.18921.1892
O31.18922.44482.19282.64583.4364
O41.18922.44482.19283.43642.6458
O52.44481.18922.64583.43642.1928
O62.44481.18923.43642.64582.1928

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 112.788 N1 N2 O6 112.788
N2 N1 O3 112.788 N2 N1 O4 112.788
O3 N1 O4 134.424 O5 N2 O6 134.424
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.073      
2 N 0.073      
3 O -0.036      
4 O -0.036      
5 O -0.036      
6 O -0.036      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.469 0.000 0.000
y 0.000 -36.364 0.000
z 0.000 0.000 -34.971
Traceless
 xyz
x 6.199 0.000 0.000
y 0.000 -4.145 0.000
z 0.000 0.000 -2.054
Polar
3z2-r2-4.108
x2-y26.896
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.638 0.000 0.000
y 0.000 7.069 0.000
z 0.000 0.000 7.176


<r2> (average value of r2) Å2
<r2> 125.865
(<r2>)1/2 11.219