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

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-2698.994293
Energy at 298.15K-2698.996628
HF Energy-2698.090684
Nuclear repulsion energy449.546266
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 MP2/6-31+G**
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 3764 3541 51.01      
2 A 1085 1021 79.43      
3 A 1015 955 61.96      
4 A 670 630 96.31      
5 A 358 337 75.13      
6 A 331 312 10.39      
7 A 263 247 0.00      
8 A 167 157 92.47      
9 B 3761 3537 221.05      
10 B 1137 1069 164.17      
11 B 1073 1009 94.22      
12 B 675 635 172.16      
13 B 363 342 64.13      
14 B 329 310 51.13      
15 B 280 263 48.71      

Unscaled Zero Point Vibrational Energy (zpe) 7635.3 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 7181.8 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 MP2/6-31+G**
ABC
0.13743 0.13217 0.12788

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.137
O2 0.000 1.436 0.853
O3 0.000 -1.436 0.853
O4 1.358 0.028 -0.997
O5 -1.358 -0.028 -0.997
H6 1.601 -0.902 -1.166
H7 -1.601 0.902 -1.166

Atom - Atom Distances (Å)
  Se1 O2 O3 O4 O5 H6 H7
Se11.60501.60501.76921.76922.25292.2529
O21.60502.87282.69242.72233.47992.6315
O31.60502.87282.72232.69242.63153.4799
O41.76922.69242.72232.71630.97653.0902
O51.76922.72232.69242.71633.09020.9765
H62.25293.47992.63150.97653.09023.6761
H72.25292.63153.47993.09020.97653.6761

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 106.679 Se1 O5 H7 106.679
O2 Se1 O3 127.006 O2 Se1 O4 105.766
O2 Se1 O5 107.466 O3 Se1 O4 107.466
O3 Se1 O5 105.766 O4 Se1 O5 100.288
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability