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

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G*
 hartrees
Energy at 0K-2698.932820
Energy at 298.15K-2698.935157
HF Energy-2698.027722
Nuclear repulsion energy449.773026
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 CCSD(T)/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 3674 3535        
2 A 1166 1122        
3 A 971 934        
4 A 691 665        
5 A 360 346        
6 A 325 312        
7 A 260 250        
8 A 166 160        
9 B 3671 3532        
10 B 1204 1158        
11 B 1048 1008        
12 B 714 687        
13 B 359 345        
14 B 330 318        
15 B 285 274        

Unscaled Zero Point Vibrational Energy (zpe) 7611.4 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 7322.9 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 CCSD(T)/6-31G*
ABC
0.13947 0.13083 0.12807

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.131
O2 0.000 1.440 0.855
O3 0.000 -1.440 0.855
O4 1.348 -0.004 -1.001
O5 -1.348 0.004 -1.001
H6 1.630 -0.942 -1.069
H7 -1.630 0.942 -1.069

Atom - Atom Distances (Å)
  Se1 O2 O3 O4 O5 H6 H7
Se11.61161.61161.76081.76082.23252.2325
O21.61162.87972.71092.70663.46852.5705
O31.61162.87972.70662.71092.57053.4685
O41.76082.71092.70662.69680.98143.1259
O51.76082.70662.71092.69683.12590.9814
H62.23253.46852.57050.98143.12593.7653
H72.23252.57053.46853.12590.98143.7653

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 105.450 Se1 O5 H7 105.450
O2 Se1 O3 126.612 O2 Se1 O4 106.914
O2 Se1 O5 106.670 O3 Se1 O4 106.670
O3 Se1 O5 106.914 O4 Se1 O5 99.953
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability