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

using model chemistry: CISD/3-21G

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/3-21G
 hartrees
Energy at 0K-2687.729463
Energy at 298.15K-2687.731759
HF Energy-2687.239882
Nuclear repulsion energy447.717662
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/3-21G
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 3665 3449 13.52      
2 A 1089 1025 105.57      
3 A 954 898 39.41      
4 A 776 731 62.03      
5 A 380 358 79.69      
6 A 324 305 54.82      
7 A 261 246 6.14      
8 A 156 147 59.95      
9 B 3662 3447 226.06      
10 B 1109 1044 66.08      
11 B 1017 957 21.14      
12 B 797 750 156.40      
13 B 360 339 70.71      
14 B 309 291 79.45      
15 B 217 205 243.53      

Unscaled Zero Point Vibrational Energy (zpe) 7537.1 cm-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 7094.7 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/3-21G
ABC
0.13862 0.13171 0.12503

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.116
O2 0.000 1.432 0.912
O3 0.000 -1.432 0.912
O4 1.295 -0.063 -1.044
O5 -1.295 0.063 -1.044
H6 1.895 -0.836 -0.924
H7 -1.895 0.836 -0.924

Atom - Atom Distances (Å)
  Se1 O2 O3 O4 O5 H6 H7
Se11.63841.63841.73971.73972.31792.3179
O21.63842.86392.78192.71603.47962.7054
O31.63842.86392.71602.78192.70543.4796
O41.73972.78192.71602.59250.98583.3163
O51.73972.71602.78192.59253.31630.9858
H62.31793.47962.70540.98583.31634.1426
H72.31792.70543.47963.31630.98584.1426

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 113.625 Se1 O5 H7 113.625
O2 Se1 O3 121.860 O2 Se1 O4 110.846
O2 Se1 O5 106.992 O3 Se1 O4 106.992
O3 Se1 O5 110.846 O4 Se1 O5 96.339
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability