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

using model chemistry: MP2/CEP-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/CEP-31G
 hartrees
Energy at 0K-73.206451
Energy at 298.15K-73.208058
HF Energy-72.659158
Nuclear repulsion energy96.822134
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/CEP-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 3545 3425 73.63      
2 A 1017 983 40.78      
3 A 837 809 74.12      
4 A 521 503 125.95      
5 A 325 314 148.41      
6 A 273 264 12.25      
7 A 218 210 9.19      
8 A 169 163 23.87      
9 B 3542 3422 113.94      
10 B 1039 1004 91.90      
11 B 883 853 111.28      
12 B 530 512 167.55      
13 B 276 267 26.49      
14 B 263 254 90.35      
15 B 212 205 83.87      

Unscaled Zero Point Vibrational Energy (zpe) 6824.4 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 6594.4 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/CEP-31G
ABC
0.11927 0.11556 0.11542

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.163
O2 0.000 1.506 0.917
O3 0.000 -1.506 0.917
O4 1.440 0.101 -1.082
O5 -1.440 -0.101 -1.082
H6 1.661 -0.803 -1.455
H7 -1.661 0.803 -1.455

Atom - Atom Distances (Å)
  Se1 O2 O3 O4 O5 H6 H7
Se11.68361.68361.90671.90672.45412.4541
O21.68363.01122.83582.94133.70312.9797
O31.68363.01122.94132.83582.97973.7031
O41.90672.83582.94132.88741.00243.2013
O51.90672.94132.83582.88743.20131.0024
H62.45413.70312.97971.00243.20133.6894
H72.45412.97973.70313.20131.00243.6894

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 111.199 Se1 O5 H7 111.199
O2 Se1 O3 126.834 O2 Se1 O4 104.174
O2 Se1 O5 109.861 O3 Se1 O4 109.861
O3 Se1 O5 104.174 O4 Se1 O5 98.435
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability