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

using model chemistry: QCISD/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-2701.190665
Energy at 298.15K-2701.193063
HF Energy-2700.269772
Nuclear repulsion energy450.479761
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/cc-pVDZ
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 3796 3642 31.85      
2 A 1108 1063 68.38      
3 A 954 915 57.29      
4 A 705 677 62.47      
5 A 363 348 94.34      
6 A 328 315 3.31      
7 A 267 256 0.99      
8 A 176 168 84.15      
9 B 3793 3639 204.63      
10 B 1149 1102 103.19      
11 B 1034 992 74.67      
12 B 721 692 140.22      
13 B 366 352 86.40      
14 B 340 326 43.81      
15 B 270 259 40.00      

Unscaled Zero Point Vibrational Energy (zpe) 7684.8 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 7372.8 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/cc-pVDZ
ABC
0.13890 0.13208 0.12835

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.136
O2 0.000 1.437 0.849
O3 0.000 -1.437 0.849
O4 1.351 0.015 -0.998
O5 -1.351 -0.015 -0.998
H6 1.602 -0.918 -1.121
H7 -1.602 0.918 -1.121

Atom - Atom Distances (Å)
  Se1 O2 O3 O4 O5 H6 H7
Se11.60461.60461.76361.76362.23352.2335
O21.60462.87422.69462.71023.46352.5921
O31.60462.87422.71022.69462.59213.4635
O41.76362.69462.71022.70240.97363.0907
O51.76362.71022.69462.70243.09070.9736
H62.23353.46352.59210.97363.09073.6929
H72.23352.59213.46353.09070.97363.6929

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 105.718 Se1 O5 H7 105.718
O2 Se1 O3 127.173 O2 Se1 O4 106.165
O2 Se1 O5 107.058 O3 Se1 O4 107.058
O3 Se1 O5 106.165 O4 Se1 O5 100.022
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability