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

using model chemistry: CCSD(T)=FULL/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 CCSD(T)=FULL/6-31G*
 hartrees
Energy at 0K-2698.980108
Energy at 298.15K-2698.982463
HF Energy-2698.028588
Nuclear repulsion energy450.563953
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/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 3676 3568        
2 A 1169 1135        
3 A 976 948        
4 A 699 678        
5 A 360 350        
6 A 326 316        
7 A 261 253        
8 A 167 162        
9 B 3673 3566        
10 B 1206 1170        
11 B 1052 1021        
12 B 724 703        
13 B 359 349        
14 B 330 320        
15 B 288 279        

Unscaled Zero Point Vibrational Energy (zpe) 7632.7 cm-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 7409.1 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/6-31G*
ABC
0.14026 0.13117 0.12844

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/6-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.130
O2 0.000 1.438 0.853
O3 0.000 -1.438 0.853
O4 1.345 -0.008 -0.999
O5 -1.345 0.008 -0.999
H6 1.636 -0.943 -1.054
H7 -1.636 0.943 -1.054

Atom - Atom Distances (Å)
  Se1 O2 O3 O4 O5 H6 H7
Se11.60981.60981.75641.75642.22882.2288
O21.60982.87662.70772.69963.46192.5610
O31.60982.87662.69962.70772.56103.4619
O41.75642.70772.69962.69020.98123.1294
O51.75642.69962.70772.69023.12940.9812
H62.22883.46192.56100.98123.12943.7766
H72.22882.56103.46193.12940.98123.7766

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 105.485 Se1 O5 H7 105.485
O2 Se1 O3 126.621 O2 Se1 O4 107.018
O2 Se1 O5 106.556 O3 Se1 O4 106.556
O3 Se1 O5 107.018 O4 Se1 O5 99.966
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability