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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-2698.976117
Energy at 298.15K-2698.978553
HF Energy-2698.044310
Nuclear repulsion energy452.167747
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 3807 3557 32.56      
2 A 1091 1020 105.01      
3 A 1040 972 46.18      
4 A 711 664 81.37      
5 A 371 346 84.12      
6 A 334 312 8.94      
7 A 265 247 1.48      
8 A 172 161 83.51      
9 B 3803 3554 213.05      
10 B 1164 1088 147.03      
11 B 1085 1014 86.79      
12 B 727 679 159.08      
13 B 369 345 92.90      
14 B 339 317 39.15      
15 B 289 270 36.52      

Unscaled Zero Point Vibrational Energy (zpe) 7782.9 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 7272.4 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=FULL/6-31G**
ABC
0.14040 0.13247 0.12959

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 0.132
O2 0.000 1.431 0.851
O3 0.000 -1.431 0.851
O4 1.342 0.004 -0.997
O5 -1.342 -0.004 -0.997
H6 1.605 -0.929 -1.082
H7 -1.605 0.929 -1.082

Atom - Atom Distances (Å)
  Se1 O2 O3 O4 O5 H6 H7
Se11.60141.60141.75401.75402.21652.2165
O21.60142.86182.69332.69743.44702.5621
O31.60142.86182.69742.69332.56213.4470
O41.75402.69332.69742.68490.97283.0905
O51.75402.69742.69332.68493.09050.9728
H62.21653.44702.56210.97283.09053.7092
H72.21652.56213.44703.09050.97283.7092

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 105.112 Se1 O5 H7 105.112
O2 Se1 O3 126.638 O2 Se1 O4 106.683
O2 Se1 O5 106.914 O3 Se1 O4 106.914
O3 Se1 O5 106.683 O4 Se1 O5 99.873
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability