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

using model chemistry: MP2=FULL/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2=FULL/6-31G
 hartrees
Energy at 0K-2698.221643
Energy at 298.15K-2698.223282
HF Energy-2697.594078
Nuclear repulsion energy432.549380
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 MP2=FULL/6-31G
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 3549 3372 43.58      
2 A 1031 979 60.49      
3 A 917 872 61.06      
4 A 587 557 101.71      
5 A 337 321 79.05      
6 A 273 259 25.30      
7 A 212 201 0.20      
8 A 95 91 134.71      
9 B 3546 3369 169.51      
10 B 1069 1016 102.02      
11 B 972 923 79.39      
12 B 602 572 168.97      
13 B 302 287 39.29      
14 B 291 276 86.43      
15 B 170 162 109.58      

Unscaled Zero Point Vibrational Energy (zpe) 6975.7 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 6627.6 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 MP2=FULL/6-31G
ABC
0.12598 0.12109 0.12034

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.139
O2 0.000 1.475 0.916
O3 0.000 -1.475 0.916
O4 1.390 0.012 -1.065
O5 -1.390 -0.012 -1.065
H6 1.747 -0.905 -1.175
H7 -1.747 0.905 -1.175

Atom - Atom Distances (Å)
  Se1 O2 O3 O4 O5 H6 H7
Se11.66691.66691.83921.83922.36682.3668
O21.66692.95022.82772.84013.61822.7840
O31.66692.95022.84012.82772.78403.6182
O41.83922.82772.84012.77980.99053.2639
O51.83922.84012.82772.77983.26390.9905
H62.36683.61822.78400.99053.26393.9360
H72.36682.78403.61823.26390.99053.9360

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 109.862 Se1 O5 H7 109.862
O2 Se1 O3 124.489 O2 Se1 O4 107.414
O2 Se1 O5 108.102 O3 Se1 O4 108.102
O3 Se1 O5 107.414 O4 Se1 O5 98.174
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability