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All results from a given calculation for Na2O2 (disodium dioxide)

using model chemistry: BLYP/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at BLYP/aug-cc-pVDZ
 hartrees
Energy at 0K-475.009845
Energy at 298.15K 
HF Energy-475.009845
Nuclear repulsion energy125.680367
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 BLYP/aug-cc-pVDZ
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 641 640 0.00 7.10 0.00 0.00
2 Ag 335 334 0.00 70.54 0.08 0.14
3 B1u 531 530 126.57 0.00 0.00 0.00
4 B2u 236 236 102.56 0.00 0.00 0.00
5 B3g 451 450 0.00 25.90 0.75 0.86
6 B3u 55 55 104.10 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1124.5 cm-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 1122.3 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 BLYP/aug-cc-pVDZ
ABC
0.78583 0.09750 0.08674

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.939
Na2 0.000 0.000 -1.939
O3 0.000 0.819 0.000
O4 0.000 -0.819 0.000

Atom - Atom Distances (Å)
  Na1 Na2 O3 O4
Na13.87832.10492.1049
Na23.87832.10492.1049
O32.10492.10491.6378
O42.10492.10491.6378

picture of disodium dioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Na1 O3 Na2 134.211 Na1 O4 Na2 134.211
O3 Na1 O4 45.789 O3 Na2 O4 45.789
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.788      
2 Na 0.788      
3 O -0.788      
4 O -0.788      


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 -24.376 0.000 0.000
y 0.000 -29.472 0.000
z 0.000 0.000 9.233
Traceless
 xyz
x -14.257 0.000 0.000
y 0.000 -21.901 0.000
z 0.000 0.000 36.158
Polar
3z2-r272.315
x2-y25.096
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.065 0.000 0.000
y 0.000 6.771 0.000
z 0.000 0.000 9.458


<r2> (average value of r2) Å2
<r2> 102.743
(<r2>)1/2 10.136