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

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-2701.814838
Energy at 298.15K-2701.817366
HF Energy-2700.500806
Nuclear repulsion energy458.398377
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/cc-pVTZ
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 3792 3600 37.40      
2 A 1095 1039 89.32      
3 A 1041 988 43.39      
4 A 732 695 83.68      
5 A 375 356 63.70      
6 A 344 326 10.54      
7 A 278 264 2.75      
8 A 172 163 84.00      
9 B 3788 3596 252.92      
10 B 1162 1104 141.47      
11 B 1089 1034 78.04      
12 B 743 706 161.83      
13 B 377 358 68.46      
14 B 352 334 42.51      
15 B 281 267 39.68      

Unscaled Zero Point Vibrational Energy (zpe) 7810.0 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 7414.8 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/cc-pVTZ
ABC
0.14380 0.13675 0.13314

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.127
O2 0.000 1.408 0.844
O3 0.000 -1.408 0.844
O4 1.327 0.012 -0.979
O5 -1.327 -0.012 -0.979
H6 1.602 -0.912 -1.076
H7 -1.602 0.912 -1.076

Atom - Atom Distances (Å)
  Se1 O2 O3 O4 O5 H6 H7
Se11.58031.58031.72711.72712.20102.2010
O21.58032.81592.65182.66453.41092.5494
O31.58032.81592.66452.65182.54943.4109
O41.72712.65182.66452.65440.96873.0662
O51.72712.66452.65182.65443.06620.9687
H62.20103.41092.54940.96873.06623.6873
H72.20102.54943.41093.06620.96873.6873

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 106.016 Se1 O5 H7 106.016
O2 Se1 O3 125.992 O2 Se1 O4 106.521
O2 Se1 O5 107.261 O3 Se1 O4 107.261
O3 Se1 O5 106.521 O4 Se1 O5 100.432
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability