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

using model chemistry: MP2=FULL/6-311G**

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/6-311G**
 hartrees
Energy at 0K-2701.729795
Energy at 298.15K-2701.732185
HF Energy-2700.318785
Nuclear repulsion energy451.944082
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/6-311G**
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 3814 3618 46.13      
2 A 1103 1046 74.26      
3 A 999 947 56.83      
4 A 661 627 88.00      
5 A 365 346 90.74      
6 A 334 317 4.66      
7 A 265 251 0.07      
8 A 184 174 80.20      
9 B 3810 3614 205.41      
10 B 1148 1089 110.38      
11 B 1070 1015 99.54      
12 B 671 636 159.71      
13 B 366 347 77.48      
14 B 342 324 42.69      
15 B 269 255 40.07      

Unscaled Zero Point Vibrational Energy (zpe) 7700.4 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 7304.6 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/6-311G**
ABC
0.13870 0.13350 0.12927

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.140
O2 0.000 1.427 0.844
O3 0.000 -1.427 0.844
O4 1.353 0.027 -0.997
O5 -1.353 -0.027 -0.997
H6 1.569 -0.904 -1.155
H7 -1.569 0.904 -1.155

Atom - Atom Distances (Å)
  Se1 O2 O3 O4 O5 H6 H7
Se11.59151.59151.76761.76762.22592.2259
O21.59152.85482.67982.70813.44852.5941
O31.59152.85482.70812.67982.59413.4485
O41.76762.67982.70812.70730.96853.0550
O51.76762.70812.67982.70733.05500.9685
H62.22593.44852.59410.96853.05503.6211
H72.22592.59413.44853.05500.96853.6211

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 105.109 Se1 O5 H7 105.109
O2 Se1 O3 127.496 O2 Se1 O4 105.718
O2 Se1 O5 107.335 O3 Se1 O4 107.335
O3 Se1 O5 105.718 O4 Se1 O5 99.961
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability