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

using model chemistry: QCISD/6-31G(2df,p)

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(2df,p)
 hartrees
Energy at 0K-2699.373852
Energy at 298.15K-2699.376465
HF Energy-2698.297876
Nuclear repulsion energy459.870120
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(2df,p)
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 3845 3643 42.36      
2 A 1124 1064 86.33      
3 A 1032 978 47.82      
4 A 772 731 67.47      
5 A 377 357 81.49      
6 A 349 331 0.86      
7 A 283 268 1.95      
8 A 185 175 85.14      
9 B 3841 3639 229.00      
10 B 1180 1118 143.40      
11 B 1106 1048 69.08      
12 B 781 740 140.61      
13 B 380 360 83.20      
14 B 363 344 38.64      
15 B 297 281 34.24      

Unscaled Zero Point Vibrational Energy (zpe) 7956.3 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 7537.8 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/6-31G(2df,p)
ABC
0.14505 0.13814 0.13348

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.130
O2 0.000 1.413 0.833
O3 0.000 -1.413 0.833
O4 1.320 0.027 -0.967
O5 -1.320 -0.027 -0.967
H6 1.578 -0.889 -1.136
H7 -1.578 0.889 -1.136

Atom - Atom Distances (Å)
  Se1 O2 O3 O4 O5 H6 H7
Se11.57861.57861.71681.71682.20932.2093
O21.57862.82652.62822.65673.41552.5773
O31.57862.82652.65672.62822.57733.4155
O41.71682.62822.65672.64130.96563.0283
O51.71682.65672.62822.64133.02830.9656
H62.20933.41552.57730.96563.02833.6215
H72.20932.57733.41553.02830.96563.6215

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 107.575 Se1 O5 H7 107.575
O2 Se1 O3 127.073 O2 Se1 O4 105.714
O2 Se1 O5 107.376 O3 Se1 O4 107.376
O3 Se1 O5 105.714 O4 Se1 O5 100.572
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability