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All results from a given calculation for H2SeO4 (Selenic acid)

using model chemistry: LSDA/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at LSDA/6-311G*
 hartrees
Energy at 0K-2699.448278
Energy at 298.15K-2699.450459
HF Energy-2699.448278
Nuclear repulsion energy450.536764
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/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3611 3552 35.11      
2 A 1043 1026 88.87      
3 A 938 922 55.93      
4 A 649 639 72.55      
5 A 345 339 96.56      
6 A 318 313 0.52      
7 A 237 233 0.46      
8 A 167 164 90.45      
9 B 3607 3548 173.13      
10 B 1095 1077 128.48      
11 B 1005 989 85.99      
12 B 664 654 154.32      
13 B 343 338 85.93      
14 B 321 316 48.63      
15 B 275 270 25.42      

Unscaled Zero Point Vibrational Energy (zpe) 7308.0 cm-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 7188.9 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/6-311G*
ABC
0.13924 0.13278 0.12742

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-311G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.137
O2 0.000 1.437 0.839
O3 0.000 -1.437 0.839
O4 1.360 0.013 -0.991
O5 -1.360 -0.013 -0.991
H6 1.624 -0.925 -1.114
H7 -1.624 0.925 -1.114

Atom - Atom Distances (Å)
  Se1 O2 O3 O4 O5 H6 H7
Se11.59941.59941.76741.76742.24912.2491
O21.59942.87402.68852.70273.46852.5916
O31.59942.87402.70272.68852.59163.4685
O41.76742.68852.70272.72070.98203.1231
O51.76742.70272.68852.72073.12310.9820
H62.24913.46852.59160.98203.12313.7381
H72.24912.59163.46853.12310.98203.7381

picture of Selenic acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se1 O4 H6 106.234 Se1 O5 H7 106.234
O2 Se1 O3 127.908 O2 Se1 O4 105.875
O2 Se1 O5 106.684 O3 Se1 O4 106.684
O3 Se1 O5 105.875 O4 Se1 O5 100.654
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 1.059      
2 O -0.414      
3 O -0.414      
4 O -0.555      
5 O -0.555      
6 H 0.439      
7 H 0.439      


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 -2.325 2.325
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.040 -6.696 0.000
y -6.696 -42.524 0.000
z 0.000 0.000 -41.267
Traceless
 xyz
x 4.856 -6.696 0.000
y -6.696 -3.371 0.000
z 0.000 0.000 -1.485
Polar
3z2-r2-2.969
x2-y25.484
xy-6.696
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.228 -0.393 0.000
y -0.393 6.019 0.000
z 0.000 0.000 5.043


<r2> (average value of r2) Å2
<r2> 124.904
(<r2>)1/2 11.176