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

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-2699.046182
Energy at 298.15K-2699.048524
HF Energy-2698.091564
Nuclear repulsion energy450.322170
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/6-31+G**
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 3767 3538 50.88      
2 A 1084 1018 80.94      
3 A 1017 955 60.99      
4 A 677 636 95.61      
5 A 359 337 75.36      
6 A 332 311 11.08      
7 A 262 246 0.00      
8 A 167 156 92.44      
9 B 3763 3535 223.15      
10 B 1137 1068 166.26      
11 B 1074 1008 91.50      
12 B 684 642 172.09      
13 B 362 340 64.61      
14 B 330 310 51.03      
15 B 281 264 48.73      

Unscaled Zero Point Vibrational Energy (zpe) 7646.3 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 7181.4 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/6-31+G**
ABC
0.13808 0.13262 0.12825

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.136
O2 0.000 1.435 0.851
O3 0.000 -1.435 0.851
O4 1.355 0.028 -0.994
O5 -1.355 -0.028 -0.994
H6 1.601 -0.901 -1.163
H7 -1.601 0.901 -1.163

Atom - Atom Distances (Å)
  Se1 O2 O3 O4 O5 H6 H7
Se11.60351.60351.76461.76462.24962.2496
O21.60352.87092.68702.71683.47492.6268
O31.60352.87092.71682.68702.62683.4749
O41.76462.68702.71682.70980.97593.0862
O51.76462.71682.68702.70983.08620.9759
H62.24963.47492.62680.97593.08623.6739
H72.24962.62683.47493.08620.97593.6739

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 106.785 Se1 O5 H7 106.785
O2 Se1 O3 127.077 O2 Se1 O4 105.741
O2 Se1 O5 107.439 O3 Se1 O4 107.439
O3 Se1 O5 105.741 O4 Se1 O5 100.314
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability