return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G*
 hartrees
Energy at 0K-2698.952418
Energy at 298.15K-2698.954849
HF Energy-2698.029755
Nuclear repulsion energy451.863595
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 MP2=FULL/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 3685 3472 35.25      
2 A 1156 1089 97.23      
3 A 1040 980 58.38      
4 A 709 668 81.46      
5 A 371 350 87.62      
6 A 335 316 8.29      
7 A 263 248 1.75      
8 A 168 158 88.42      
9 B 3681 3468 230.07      
10 B 1204 1135 147.38      
11 B 1107 1043 93.03      
12 B 726 684 160.25      
13 B 370 348 94.76      
14 B 339 320 37.10      
15 B 293 276 42.26      

Unscaled Zero Point Vibrational Energy (zpe) 7722.3 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 7276.0 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 MP2=FULL/6-31G*
ABC
0.14036 0.13240 0.12926

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.132
O2 0.000 1.431 0.851
O3 0.000 -1.431 0.851
O4 1.345 0.002 -0.996
O5 -1.345 -0.002 -0.996
H6 1.615 -0.937 -1.080
H7 -1.615 0.937 -1.080

Atom - Atom Distances (Å)
  Se1 O2 O3 O4 O5 H6 H7
Se11.60171.60171.75481.75482.22582.2258
O21.60172.86222.69442.69693.45632.5650
O31.60172.86222.69692.69442.56503.4563
O41.75482.69442.69692.69000.98143.1055
O51.75482.69692.69442.69003.10550.9814
H62.22583.45632.56500.98143.10553.7350
H72.22582.56503.45633.10550.98143.7350

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 105.352 Se1 O5 H7 105.352
O2 Se1 O3 126.622 O2 Se1 O4 106.697
O2 Se1 O5 106.836 O3 Se1 O4 106.836
O3 Se1 O5 106.697 O4 Se1 O5 100.078
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability