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

using model chemistry: LSDA/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1Ag
Energy calculated at LSDA/3-21G*
 hartrees
Energy at 0K-405.868772
Energy at 298.15K-405.871970
Nuclear repulsion energy232.272138
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 LSDA/3-21G*
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 1255 1232 0.00      
2 Ag 797 783 0.00      
3 Ag 323 317 0.00      
4 Au 117 115 0.00      
5 B1u 1116 1096 304.92      
6 B1u 701 689 133.37      
7 B2g 620 609 0.00      
8 B2u 1587 1558 222.95      
9 B2u 172 169 0.53      
10 B3g 1558 1530 0.00      
11 B3g 469 461 0.00      
12 B3u 389 382 7.55      

Unscaled Zero Point Vibrational Energy (zpe) 4551.5 cm-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 4469.6 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 LSDA/3-21G*
ABC
0.20047 0.12356 0.07644

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/3-21G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.884
N2 0.000 0.000 -0.884
O3 0.000 1.146 1.338
O4 0.000 -1.146 1.338
O5 0.000 1.146 -1.338
O6 0.000 -1.146 -1.338

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5 O6
N11.76761.23321.23322.50032.5003
N21.76762.50032.50031.23321.2332
O31.23322.50032.29292.67633.5241
O41.23322.50032.29293.52412.6763
O52.50031.23322.67633.52412.2929
O62.50031.23323.52412.67632.2929

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 111.618 N1 N2 O6 111.618
N2 N1 O3 111.618 N2 N1 O4 111.618
O3 N1 O4 136.765 O5 N2 O6 136.765
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.423      
2 N 0.423      
3 O -0.211      
4 O -0.211      
5 O -0.211      
6 O -0.211      


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 -28.846 0.000 0.000
y 0.000 -35.747 0.000
z 0.000 0.000 -32.848
Traceless
 xyz
x 5.452 0.000 0.000
y 0.000 -4.900 0.000
z 0.000 0.000 -0.552
Polar
3z2-r2-1.103
x2-y26.901
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.144 0.000 0.000
y 0.000 5.768 0.000
z 0.000 0.000 5.186


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000