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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-2701.235462
Energy at 298.15K-2701.238002
HF Energy-2700.308300
Nuclear repulsion energy455.575002
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 3830 3658 40.98      
2 A 1144 1092 85.98      
3 A 993 948 66.90      
4 A 704 673 79.00      
5 A 384 367 127.87      
6 A 347 331 2.57      
7 A 275 263 0.20      
8 A 196 187 95.23      
9 B 3827 3655 174.53      
10 B 1182 1129 139.39      
11 B 1072 1024 95.80      
12 B 713 681 159.47      
13 B 383 366 111.49      
14 B 350 334 43.67      
15 B 291 278 46.09      

Unscaled Zero Point Vibrational Energy (zpe) 7845.1 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 7492.8 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
0.14177 0.13528 0.13125

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 0.134
O2 0.000 1.417 0.841
O3 0.000 -1.417 0.841
O4 1.339 0.014 -0.982
O5 -1.339 -0.014 -0.982
H6 1.610 -0.895 -1.157
H7 -1.610 0.895 -1.157

Atom - Atom Distances (Å)
  Se1 O2 O3 O4 O5 H6 H7
Se11.58371.58371.74351.74352.24992.2499
O21.58372.83462.66222.67673.45442.6185
O31.58372.83462.67672.66222.61853.4544
O41.74352.66222.67672.67770.96473.0830
O51.74352.67672.66222.67773.08300.9647
H62.24993.45442.61850.96473.08303.6851
H72.24992.61853.45443.08300.96473.6851

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 108.937 Se1 O5 H7 108.937
O2 Se1 O3 126.997 O2 Se1 O4 106.190
O2 Se1 O5 107.028 O3 Se1 O4 107.028
O3 Se1 O5 106.190 O4 Se1 O5 100.332
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability