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

using model chemistry: B1B95/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1Ag
Energy calculated at B1B95/6-31G(2df,p)
 hartrees
Energy at 0K-410.101900
Energy at 298.15K-410.105433
Nuclear repulsion energy239.603768
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 B1B95/6-31G(2df,p)
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 1424 0.00      
2 Ag 856 820 0.00      
3 Ag 318 305 0.00      
4 Au 98 94 0.00      
5 B1u 1358 1300 418.00      
6 B1u 772 739 227.01      
7 B2g 738 707 0.00      
8 B2u 1911 1830 633.91      
9 B2u 248 238 0.13      
10 B3g 1879 1800 0.00      
11 B3g 523 501 0.00      
12 B3u 462 442 17.42      

Unscaled Zero Point Vibrational Energy (zpe) 5324.5 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 5099.3 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 B1B95/6-31G(2df,p)
ABC
0.22047 0.12615 0.08024

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G(2df,p)

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.873
N2 0.000 0.000 -0.873
O3 0.000 1.093 1.325
O4 0.000 -1.093 1.325
O5 0.000 1.093 -1.325
O6 0.000 -1.093 -1.325

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5 O6
N11.74501.18311.18312.45432.4543
N21.74502.45432.45431.18311.1831
O31.18312.45432.18642.64983.4354
O41.18312.45432.18643.43542.6498
O52.45431.18312.64983.43542.1864
O62.45431.18313.43542.64982.1864

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 112.481 N1 N2 O6 112.481
N2 N1 O3 112.481 N2 N1 O4 112.481
O3 N1 O4 135.037 O5 N2 O6 135.037
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.591      
2 N 0.591      
3 O -0.295      
4 O -0.295      
5 O -0.295      
6 O -0.295      


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 -28.611 0.000 0.000
y 0.000 -34.946 0.000
z 0.000 0.000 -33.123
Traceless
 xyz
x 5.423 0.000 0.000
y 0.000 -4.079 0.000
z 0.000 0.000 -1.344
Polar
3z2-r2-2.688
x2-y26.334
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.467 0.000 0.000
y 0.000 6.149 0.000
z 0.000 0.000 6.438


<r2> (average value of r2) Å2
<r2> 125.202
(<r2>)1/2 11.189