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

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-310.017714
Energy at 298.15K-310.019502
HF Energy-309.415066
Nuclear repulsion energy147.502472
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/SDD
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 3547 3424 75.71      
2 A 1031 995 34.81      
3 A 868 838 76.85      
4 A 565 546 119.14      
5 A 330 318 166.98      
6 A 292 282 1.09      
7 A 236 227 8.14      
8 A 179 173 46.20      
9 B 3543 3420 132.16      
10 B 1050 1013 98.16      
11 B 917 885 105.91      
12 B 575 555 172.10      
13 B 291 281 51.63      
14 B 284 274 80.46      
15 B 205 197 89.13      

Unscaled Zero Point Vibrational Energy (zpe) 6954.9 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 6713.6 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/SDD
ABC
0.12240 0.11890 0.11861

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.156
O2 0.000 1.495 0.911
O3 0.000 -1.495 0.911
O4 1.411 0.072 -1.065
O5 -1.411 -0.072 -1.065
H6 1.641 -0.832 -1.415
H7 -1.641 0.832 -1.415

Atom - Atom Distances (Å)
  Se1 O2 O3 O4 O5 H6 H7
Se11.67481.67481.86721.86722.41902.4190
O21.67482.98922.81432.89003.67672.9228
O31.67482.98922.89002.81432.92283.6767
O41.86722.81432.89002.82550.99663.1642
O51.86722.89002.81432.82553.16420.9966
H62.41903.67672.92280.99663.16423.6793
H72.41902.92283.67673.16420.99663.6793

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 111.635 Se1 O5 H7 111.635
O2 Se1 O3 126.360 O2 Se1 O4 105.100
O2 Se1 O5 109.239 O3 Se1 O4 109.239
O3 Se1 O5 105.100 O4 Se1 O5 98.335
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability