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

using model chemistry: MP2=FULL/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-2701.344096
Energy at 298.15K-2701.346475
HF Energy-2700.323808
Nuclear repulsion energy448.870414
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/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 A 3717 3602 43.70      
2 A 1113 1079 72.40      
3 A 993 962 59.91      
4 A 684 663 82.17      
5 A 355 344 68.62      
6 A 331 321 8.06      
7 A 254 246 0.71      
8 A 174 169 69.92      
9 B 3713 3599 216.79      
10 B 1154 1119 131.37      
11 B 1064 1031 110.71      
12 B 693 672 154.18      
13 B 358 347 62.75      
14 B 333 323 42.26      
15 B 285 276 29.41      

Unscaled Zero Point Vibrational Energy (zpe) 7610.5 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 7376.1 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/aug-cc-pVDZ
ABC
0.13704 0.13183 0.12745

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.135
O2 0.000 1.440 0.854
O3 0.000 -1.440 0.854
O4 1.359 0.031 -1.000
O5 -1.359 -0.031 -1.000
H6 1.610 -0.902 -1.141
H7 -1.610 0.902 -1.141

Atom - Atom Distances (Å)
  Se1 O2 O3 O4 O5 H6 H7
Se11.60941.60941.77061.77062.24422.2442
O21.60942.87962.69582.72903.47272.6202
O31.60942.87962.72902.69582.62023.4727
O41.77062.69582.72902.71800.97683.0972
O51.77062.72902.69582.71803.09720.9768
H62.24423.47272.62020.97683.09723.6913
H72.24422.62023.47273.09720.97683.6913

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 105.894 Se1 O5 H7 105.894
O2 Se1 O3 126.925 O2 Se1 O4 105.701
O2 Se1 O5 107.589 O3 Se1 O4 107.589
O3 Se1 O5 105.701 O4 Se1 O5 100.263
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability