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: HF/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at HF/LANL2DZ
 hartrees
Energy at 0K-309.317270
Energy at 298.15K-309.319384
HF Energy-309.317270
Nuclear repulsion energy150.980325
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 HF/LANL2DZ
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 4008 3607 121.91      
2 A 1099 989 39.81      
3 A 760 684 111.59      
4 A 657 592 1.72      
5 A 367 330 254.58      
6 A 314 283 9.17      
7 A 252 226 8.12      
8 A 232 209 79.73      
9 B 4002 3602 395.15      
10 B 1113 1001 96.00      
11 B 752 676 151.78      
12 B 732 659 19.12      
13 B 311 280 225.38      
14 B 308 277 28.01      
15 B 233 209 73.57      

Unscaled Zero Point Vibrational Energy (zpe) 7570.1 cm-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 6812.4 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 HF/LANL2DZ
ABC
0.13467 0.12213 0.12129

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/LANL2DZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.133
O2 0.000 1.522 0.893
O3 0.000 -1.522 0.893
O4 1.330 0.013 -1.014
O5 -1.330 -0.013 -1.014
H6 1.710 -0.823 -1.292
H7 -1.710 0.823 -1.292

Atom - Atom Distances (Å)
  Se1 O2 O3 O4 O5 H6 H7
Se11.70191.70191.75631.75632.37302.3730
O21.70193.04502.77242.78643.63332.8618
O31.70193.04502.78642.77242.86183.6333
O41.75632.77242.78642.66070.95913.1583
O51.75632.78642.77242.66073.15830.9591
H62.37303.63332.86180.95913.15833.7947
H72.37302.86183.63333.15830.95913.7947

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 118.874 Se1 O5 H7 118.874
O2 Se1 O3 126.916 O2 Se1 O4 106.573
O2 Se1 O5 107.352 O3 Se1 O4 107.352
O3 Se1 O5 106.573 O4 Se1 O5 98.482
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 1.919      
2 O -0.669      
3 O -0.669      
4 O -0.777      
5 O -0.777      
6 H 0.487      
7 H 0.487      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -3.354 3.354
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.433 -8.046 0.000
y -8.046 -45.347 0.000
z 0.000 0.000 -39.872
Traceless
 xyz
x 8.176 -8.046 0.000
y -8.046 -8.195 0.000
z 0.000 0.000 0.018
Polar
3z2-r20.036
x2-y210.914
xy-8.046
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.362 -0.341 0.000
y -0.341 6.273 0.000
z 0.000 0.000 4.565


<r2> (average value of r2) Å2
<r2> 130.177
(<r2>)1/2 11.410