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

using model chemistry: MP4/TZVP

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/TZVP
 hartrees
Energy at 0K-2701.520081
Energy at 298.15K-2701.522306
HF Energy-2700.405377
Nuclear repulsion energy450.491509
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/TZVP
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 3752 3613        
2 A 1096 1056        
3 A 953 917        
4 A 640 616        
5 A 346 333        
6 A 314 302        
7 A 261 251        
8 A 171 164        
9 B 3749 3610        
10 B 1134 1092        
11 B 1033 995        
12 B 663 638        
13 B 344 331        
14 B 324 312        
15 B 254 245        

Unscaled Zero Point Vibrational Energy (zpe) 7515.9 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 7237.1 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 MP4/TZVP
ABC
0.13855 0.13285 0.12793

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/TZVP

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.141
O2 0.000 1.442 0.840
O3 0.000 -1.442 0.840
O4 1.354 0.035 -0.992
O5 -1.354 -0.035 -0.992
H6 1.565 -0.894 -1.188
H7 -1.565 0.894 -1.188

Atom - Atom Distances (Å)
  Se1 O2 O3 O4 O5 H6 H7
Se11.60211.60211.76651.76652.24012.2401
O21.60212.88352.67762.71533.46722.6199
O31.60212.88352.71532.67762.61993.4672
O41.76652.67762.71532.70970.97313.0497
O51.76652.71532.67762.70973.04970.9731
H62.24013.46722.61990.97313.04973.6054
H72.24012.61993.46723.04970.97313.6054

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 106.046 Se1 O5 H7 106.046
O2 Se1 O3 128.298 O2 Se1 O4 105.181
O2 Se1 O5 107.322 O3 Se1 O4 107.322
O3 Se1 O5 105.181 O4 Se1 O5 100.160
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability