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

using model chemistry: BLYP/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at BLYP/6-311G*
 hartrees
Energy at 0K-2703.579731
Energy at 298.15K-2703.581626
HF Energy-2703.579731
Nuclear repulsion energy438.152738
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 BLYP/6-311G*
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 3557 3548 29.59      
2 A 1064 1061 64.02      
3 A 858 856 53.87      
4 A 563 561 66.29      
5 A 321 320 83.52      
6 A 299 299 0.01      
7 A 225 224 1.82      
8 A 162 161 77.22      
9 B 3554 3546 94.72      
10 B 1102 1099 104.78      
11 B 927 924 78.10      
12 B 577 576 134.14      
13 B 318 317 51.80      
14 B 303 302 50.22      
15 B 250 250 29.59      

Unscaled Zero Point Vibrational Energy (zpe) 7039.6 cm-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 7022.0 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 BLYP/6-311G*
ABC
0.12916 0.12655 0.12090

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-311G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.146
O2 0.000 1.465 0.866
O3 0.000 -1.465 0.866
O4 1.411 0.040 -1.025
O5 -1.411 -0.040 -1.025
H6 1.632 -0.901 -1.208
H7 -1.632 0.901 -1.208

Atom - Atom Distances (Å)
  Se1 O2 O3 O4 O5 H6 H7
Se11.63311.63311.83381.83382.30372.3037
O21.63312.93092.75692.79893.54482.6991
O31.63312.93092.79892.75692.69913.5448
O41.83382.75692.79892.82280.98333.1674
O51.83382.79892.75692.82283.16740.9833
H62.30373.54482.69910.98333.16743.7277
H72.30372.69913.54483.16740.98333.7277

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 105.723 Se1 O5 H7 105.723
O2 Se1 O3 127.627 O2 Se1 O4 105.205
O2 Se1 O5 107.530 O3 Se1 O4 107.530
O3 Se1 O5 105.205 O4 Se1 O5 100.651
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 1.136      
2 O -0.423      
3 O -0.423      
4 O -0.551      
5 O -0.551      
6 H 0.406      
7 H 0.406      


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 -2.308 2.308
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.103 -6.296 0.000
y -6.296 -42.901 0.000
z 0.000 0.000 -40.984
Traceless
 xyz
x 3.839 -6.296 0.000
y -6.296 -3.357 0.000
z 0.000 0.000 -0.483
Polar
3z2-r2-0.965
x2-y24.798
xy-6.296
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.686 -0.379 0.000
y -0.379 6.341 0.000
z 0.000 0.000 5.481


<r2> (average value of r2) Å2
<r2> 131.042
(<r2>)1/2 11.447