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

using model chemistry: CCD/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 CCD/TZVP
 hartrees
Energy at 0K-2701.445719
Energy at 298.15K-2701.448247
HF Energy-2700.413374
Nuclear repulsion energy457.734810
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 CCD/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 3851 3651 45.25      
2 A 1135 1076 73.08      
3 A 998 946 70.87      
4 A 724 686 79.31      
5 A 377 357 100.29      
6 A 337 320 6.26      
7 A 279 265 0.61      
8 A 192 182 90.59      
9 B 3847 3647 216.69      
10 B 1172 1111 120.74      
11 B 1077 1021 110.43      
12 B 734 696 159.88      
13 B 375 356 88.75      
14 B 348 330 40.18      
15 B 277 263 57.83      

Unscaled Zero Point Vibrational Energy (zpe) 7861.9 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 7453.0 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 CCD/TZVP
ABC
0.14369 0.13667 0.13219

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.133
O2 0.000 1.416 0.834
O3 0.000 -1.416 0.834
O4 1.331 0.016 -0.974
O5 -1.331 -0.016 -0.974
H6 1.583 -0.901 -1.146
H7 -1.583 0.901 -1.146

Atom - Atom Distances (Å)
  Se1 O2 O3 O4 O5 H6 H7
Se11.58051.58051.73111.73112.22552.2255
O21.58052.83292.64612.66313.43472.5866
O31.58052.83292.66312.64612.58663.4347
O41.73112.64612.66312.66170.96663.0498
O51.73112.66312.64612.66173.04980.9666
H62.22553.43472.58660.96663.04983.6427
H72.22552.58663.43473.04980.96663.6427

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 107.776 Se1 O5 H7 107.776
O2 Se1 O3 127.334 O2 Se1 O4 105.988
O2 Se1 O5 106.973 O3 Se1 O4 106.973
O3 Se1 O5 105.988 O4 Se1 O5 100.488
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability