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

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-2698.927139
Energy at 298.15K-2698.929564
HF Energy-2698.043544
Nuclear repulsion energy451.438535
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 MP2/6-31G**
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 3804 3562 33.89      
2 A 1091 1022 102.07      
3 A 1038 972 47.71      
4 A 704 659 82.31      
5 A 371 347 83.78      
6 A 333 312 9.00      
7 A 264 248 0.89      
8 A 173 162 84.69      
9 B 3800 3559 209.36      
10 B 1163 1089 148.05      
11 B 1085 1016 86.66      
12 B 718 673 159.12      
13 B 369 346 91.82      
14 B 338 317 39.66      
15 B 286 268 35.66      

Unscaled Zero Point Vibrational Energy (zpe) 7768.7 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 7275.4 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 MP2/6-31G**
ABC
0.13967 0.13214 0.12926

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.133
O2 0.000 1.432 0.853
O3 0.000 -1.432 0.853
O4 1.346 0.006 -0.999
O5 -1.346 -0.006 -0.999
H6 1.602 -0.928 -1.094
H7 -1.602 0.928 -1.094

Atom - Atom Distances (Å)
  Se1 O2 O3 O4 O5 H6 H7
Se11.60281.60281.75841.75842.22062.2206
O21.60282.86362.69682.70363.45312.5709
O31.60282.86362.70362.69682.57093.4531
O41.75842.69682.70362.69140.97353.0896
O51.75842.70362.69682.69143.08960.9735
H62.22063.45312.57090.97353.08963.7024
H72.22062.57093.45313.08960.97353.7024

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 105.096 Se1 O5 H7 105.096
O2 Se1 O3 126.591 O2 Se1 O4 106.617
O2 Se1 O5 107.010 O3 Se1 O4 107.010
O3 Se1 O5 106.617 O4 Se1 O5 99.870
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability