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: QCISD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at QCISD/3-21G*
 hartrees
Energy at 0K-2688.160037
Energy at 298.15K-2688.162339
HF Energy-2687.516623
Nuclear repulsion energy445.248072
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 QCISD/3-21G*
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 3464 3329 19.11      
2 A 1082 1040 71.92      
3 A 960 922 49.80      
4 A 726 698 53.26      
5 A 346 332 114.95      
6 A 316 304 0.28      
7 A 252 242 9.83      
8 A 181 174 89.88      
9 B 3463 3328 83.85      
10 B 1132 1088 102.21      
11 B 1044 1003 40.20      
12 B 757 727 138.09      
13 B 351 338 102.98      
14 B 326 314 46.36      
15 B 255 245 44.46      

Unscaled Zero Point Vibrational Energy (zpe) 7326.3 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 7041.3 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 QCISD/3-21G*
ABC
0.13822 0.12856 0.12430

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.137
O2 0.000 1.470 0.846
O3 0.000 -1.470 0.846
O4 1.358 -0.003 -1.001
O5 -1.358 0.003 -1.001
H6 1.678 -0.946 -1.095
H7 -1.678 0.946 -1.095

Atom - Atom Distances (Å)
  Se1 O2 O3 O4 O5 H6 H7
Se11.63201.63201.77171.77172.28652.2865
O21.63202.94052.72462.72143.52412.6186
O31.63202.94052.72142.72462.61863.5241
O41.77172.72462.72142.71601.00003.1820
O51.77172.72142.72462.71603.18201.0000
H62.28653.52412.61861.00003.18203.8519
H72.28652.61863.52413.18201.00003.8519

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 107.905 Se1 O5 H7 107.905
O2 Se1 O3 128.547 O2 Se1 O4 106.279
O2 Se1 O5 106.096 O3 Se1 O4 106.096
O3 Se1 O5 106.279 O4 Se1 O5 100.080
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability