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

using model chemistry: CCSD(T)=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at CCSD(T)=FULL/cc-pVDZ
 hartrees
Energy at 0K-2701.235426
Energy at 298.15K-2701.237754
HF Energy-2700.267975
Nuclear repulsion energy448.961090
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 CCSD(T)=FULL/cc-pVDZ
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 3767 3628        
2 A 1099 1059        
3 A 951 916        
4 A 683 657        
5 A 355 342        
6 A 322 310        
7 A 260 250        
8 A 173 166        
9 B 3763 3625        
10 B 1141 1099        
11 B 1029 991        
12 B 701 675        
13 B 359 345        
14 B 333 321        
15 B 268 258        

Unscaled Zero Point Vibrational Energy (zpe) 7600.8 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 7321.1 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 CCSD(T)=FULL/cc-pVDZ
ABC
0.13797 0.13121 0.12737

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/cc-pVDZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.137
O2 0.000 1.442 0.850
O3 0.000 -1.442 0.850
O4 1.357 0.014 -1.003
O5 -1.357 -0.014 -1.003
H6 1.606 -0.923 -1.110
H7 -1.606 0.923 -1.110

Atom - Atom Distances (Å)
  Se1 O2 O3 O4 O5 H6 H7
Se11.60851.60851.77231.77232.23282.2328
O21.60852.88372.70442.71903.46602.5862
O31.60852.88372.71902.70442.58623.4660
O41.77232.70442.71902.71460.97533.1013
O51.77232.71902.70442.71463.10130.9753
H62.23283.46602.58620.97533.10133.7046
H72.23282.58623.46603.10130.97533.7046

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 104.975 Se1 O5 H7 104.975
O2 Se1 O3 127.377 O2 Se1 O4 106.144
O2 Se1 O5 106.977 O3 Se1 O4 106.977
O3 Se1 O5 106.144 O4 Se1 O5 99.962
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability