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

using model chemistry: QCISD(T)/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 QCISD(T)/TZVP
 hartrees
Energy at 0K-2701.506655
Energy at 298.15K-2701.508942
HF Energy-2700.407989
Nuclear repulsion energy452.405124
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 QCISD(T)/TZVP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A 3775 3636        
2 A 1113 1072        
3 A 937 903        
4 A 664 640        
5 A 351 338        
6 A 317 306        
7 A 263 253        
8 A 174 168        
9 B 3771 3633        
10 B 1148 1106        
11 B 1021 983        
12 B 686 660        
13 B 350 337        
14 B 329 317        
15 B 261 251        

Unscaled Zero Point Vibrational Energy (zpe) 7579.8 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 7300.8 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 QCISD(T)/TZVP
ABC
0.14031 0.13373 0.12886

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/TZVP

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.138
O2 0.000 1.436 0.838
O3 0.000 -1.436 0.838
O4 1.348 0.022 -0.987
O5 -1.348 -0.022 -0.987
H6 1.585 -0.905 -1.151
H7 -1.585 0.905 -1.151

Atom - Atom Distances (Å)
  Se1 O2 O3 O4 O5 H6 H7
Se11.59791.59791.75531.75532.23432.2343
O21.59792.87222.67322.69693.45712.5981
O31.59792.87222.69692.67322.59813.4571
O41.75532.67322.69692.69610.97143.0673
O51.75532.69692.67322.69613.06730.9714
H62.23433.45712.59810.97143.06733.6506
H72.23432.59813.45713.06730.97143.6506

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 106.478 Se1 O5 H7 106.478
O2 Se1 O3 127.985 O2 Se1 O4 105.633
O2 Se1 O5 106.989 O3 Se1 O4 106.989
O3 Se1 O5 105.633 O4 Se1 O5 100.348
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability