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: CCD/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 CCD/6-311G**
 hartrees
Energy at 0K-2701.262971
Energy at 298.15K-2701.265490
HF Energy-2700.322335
Nuclear repulsion energy455.371221
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 CCD/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 3883 3708 39.80      
2 A 1139 1087 75.45      
3 A 992 947 63.40      
4 A 700 669 75.38      
5 A 379 362 106.08      
6 A 342 326 4.89      
7 A 275 263 0.40      
8 A 193 184 84.32      
9 B 3879 3705 217.23      
10 B 1176 1123 109.73      
11 B 1071 1023 99.47      
12 B 709 677 152.79      
13 B 380 363 98.17      
14 B 350 335 39.34      
15 B 280 267 43.88      

Unscaled Zero Point Vibrational Energy (zpe) 7873.1 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 7519.6 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 CCD/6-311G**
ABC
0.14149 0.13500 0.13134

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.135
O2 0.000 1.417 0.842
O3 0.000 -1.417 0.842
O4 1.339 0.014 -0.987
O5 -1.339 -0.014 -0.987
H6 1.588 -0.906 -1.134
H7 -1.588 0.906 -1.134

Atom - Atom Distances (Å)
  Se1 O2 O3 O4 O5 H6 H7
Se11.58371.58371.74741.74742.22512.2251
O21.58372.83362.66662.68123.43832.5862
O31.58372.83362.68122.66662.58623.4383
O41.74742.66662.68122.67910.96383.0635
O51.74742.68122.66662.67913.06350.9638
H62.22513.43832.58620.96383.06353.6557
H72.22512.58623.43833.06350.96383.6557

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 106.717 Se1 O5 H7 106.717
O2 Se1 O3 126.918 O2 Se1 O4 106.251
O2 Se1 O5 107.099 O3 Se1 O4 107.099
O3 Se1 O5 106.251 O4 Se1 O5 100.096
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability