return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: QCISD/6-31G

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/6-31G
 hartrees
Energy at 0K-2698.210702
Energy at 298.15K-2698.212155
HF Energy-2697.594118
Nuclear repulsion energy428.107914
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/6-31G
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 3572 3442 30.56      
2 A 1064 1025 62.38      
3 A 766 738 33.04      
4 A 586 564 50.27      
5 A 308 297 76.72      
6 A 259 250 31.52      
7 A 218 210 3.81      
8 A 82 79 110.31      
9 B 3570 3440 169.86      
10 B 1085 1045 59.23      
11 B 825 795 18.71      
12 B 616 594 114.35      
13 B 279 269 17.80      
14 B 264 254 95.80      
15 B 176 170 153.41      

Unscaled Zero Point Vibrational Energy (zpe) 6834.3 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 6585.5 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/6-31G
ABC
0.12624 0.11856 0.11599

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.135
O2 0.000 1.513 0.926
O3 0.000 -1.513 0.926
O4 1.377 -0.026 -1.078
O5 -1.377 0.026 -1.078
H6 1.809 -0.914 -1.079
H7 -1.809 0.914 -1.079

Atom - Atom Distances (Å)
  Se1 O2 O3 O4 O5 H6 H7
Se11.70761.70761.83521.83522.36262.3626
O21.70763.02642.87782.85063.63112.7668
O31.70763.02642.85062.87782.76683.6311
O41.83522.87782.85062.75390.98763.3213
O51.83522.85062.87782.75393.32130.9876
H62.36263.63112.76680.98763.32134.0533
H72.36262.76683.63113.32130.98764.0533

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 109.986 Se1 O5 H7 109.986
O2 Se1 O3 124.783 O2 Se1 O4 108.588
O2 Se1 O5 107.095 O3 Se1 O4 107.095
O3 Se1 O5 108.588 O4 Se1 O5 97.238
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability