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

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-2701.328229
Energy at 298.15K-2701.330480
HF Energy-2700.315011
Nuclear repulsion energy448.391169
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 MP4/6-311G**
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 3793 3678        
2 A 1102 1069        
3 A 950 921        
4 A 626 607        
5 A 350 339        
6 A 322 312        
7 A 256 248        
8 A 179 173        
9 B 3790 3675        
10 B 1141 1107        
11 B 1031 1000        
12 B 647 627        
13 B 351 340        
14 B 330 320        
15 B 259 251        

Unscaled Zero Point Vibrational Energy (zpe) 7562.8 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 7333.6 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 MP4/6-311G**
ABC
0.13658 0.13142 0.12714

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.143
O2 0.000 1.442 0.847
O3 0.000 -1.442 0.847
O4 1.363 0.030 -1.005
O5 -1.363 -0.030 -1.005
H6 1.572 -0.903 -1.165
H7 -1.572 0.903 -1.165

Atom - Atom Distances (Å)
  Se1 O2 O3 O4 O5 H6 H7
Se11.60451.60451.78261.78262.23572.2357
O21.60452.88312.69892.73063.46712.6100
O31.60452.88312.73062.69892.61003.4671
O41.78262.69892.73062.72740.96953.0667
O51.78262.73062.69892.72743.06670.9695
H62.23573.46712.61000.96953.06673.6259
H72.23572.61003.46713.06670.96953.6259

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 104.762 Se1 O5 H7 104.762
O2 Se1 O3 127.900 O2 Se1 O4 105.534
O2 Se1 O5 107.328 O3 Se1 O4 107.328
O3 Se1 O5 105.534 O4 Se1 O5 99.817
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability