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

using model chemistry: CISD/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 CISD/6-31G
 hartrees
Energy at 0K-2698.105551
Energy at 298.15K-2698.107485
HF Energy-2697.601049
Nuclear repulsion energy436.556640
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 CISD/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 3757 3523 56.87      
2 A 1069 1002 56.51      
3 A 820 769 48.54      
4 A 673 631 67.62      
5 A 343 321 140.59      
6 A 289 271 24.46      
7 A 241 226 0.93      
8 A 159 149 124.79      
9 B 3752 3519 259.12      
10 B 1097 1029 83.07      
11 B 881 827 20.88      
12 B 691 648 152.19      
13 B 308 289 49.78      
14 B 301 282 128.11      
15 B 200 187 105.55      

Unscaled Zero Point Vibrational Energy (zpe) 7290.2 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 6836.7 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 CISD/6-31G
ABC
0.13089 0.12289 0.12150

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/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 1.487 0.910
O3 0.000 -1.487 0.910
O4 1.355 -0.003 -1.040
O5 -1.355 0.003 -1.040
H6 1.736 -0.889 -1.184
H7 -1.736 0.889 -1.184

Atom - Atom Distances (Å)
  Se1 O2 O3 O4 O5 H6 H7
Se11.67861.67861.79141.79142.35222.3522
O21.67862.97452.80372.80013.61152.7844
O31.67862.97452.80012.80372.78443.6115
O41.79142.80372.80012.71060.97483.2205
O51.79142.80012.80372.71063.22050.9748
H62.35223.61152.78440.97483.22053.9004
H72.35222.78443.61153.22050.97483.9004

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 113.163 Se1 O5 H7 113.163
O2 Se1 O3 124.749 O2 Se1 O4 107.752
O2 Se1 O5 107.550 O3 Se1 O4 107.550
O3 Se1 O5 107.752 O4 Se1 O5 98.321
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability