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

using model chemistry: CCD/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at CCD/6-31G**
 hartrees
Energy at 0K-2698.917233
Energy at 298.15K-2698.919777
HF Energy-2698.046842
Nuclear repulsion energy454.271142
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/6-31G**
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 3876 3634 30.10      
2 A 1124 1054 96.52      
3 A 1025 961 60.13      
4 A 741 695 70.09      
5 A 382 358 100.14      
6 A 340 319 7.57      
7 A 274 257 2.20      
8 A 187 175 83.91      
9 B 3873 3631 220.48      
10 B 1175 1102 148.32      
11 B 1091 1023 82.96      
12 B 756 708 151.25      
13 B 380 356 110.50      
14 B 345 324 37.02      
15 B 296 277 37.31      

Unscaled Zero Point Vibrational Energy (zpe) 7932.2 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 7437.3 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/6-31G**
ABC
0.14196 0.13341 0.13093

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.129
O2 0.000 1.423 0.852
O3 0.000 -1.423 0.852
O4 1.335 -0.003 -0.990
O5 -1.335 0.003 -0.990
H6 1.612 -0.926 -1.083
H7 -1.612 0.926 -1.083

Atom - Atom Distances (Å)
  Se1 O2 O3 O4 O5 H6 H7
Se11.59641.59641.74181.74182.21912.2191
O21.59642.84692.68482.68183.44402.5666
O31.59642.84692.68182.68482.56663.4440
O41.74182.68482.68182.66910.96853.0906
O51.74182.68182.68482.66913.09060.9685
H62.21913.44402.56660.96853.09063.7176
H72.21912.56663.44403.09060.96853.7176

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 106.395 Se1 O5 H7 106.395
O2 Se1 O3 126.170 O2 Se1 O4 106.998
O2 Se1 O5 106.824 O3 Se1 O4 106.824
O3 Se1 O5 106.998 O4 Se1 O5 100.027
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability