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

using model chemistry: LSDA/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at LSDA/6-31+G**
 hartrees
Energy at 0K-2697.302348
Energy at 298.15K-2697.304475
HF Energy-2697.302348
Nuclear repulsion energy449.852239
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 LSDA/6-31+G**
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 3644 3589 37.57      
2 A 1021 1006 89.94      
3 A 954 940 52.47      
4 A 659 649 77.06      
5 A 333 328 69.52      
6 A 313 309 5.23      
7 A 238 234 1.96      
8 A 150 147 86.73      
9 B 3640 3585 233.15      
10 B 1079 1062 142.58      
11 B 1007 992 88.90      
12 B 672 661 159.28      
13 B 339 334 55.07      
14 B 308 304 61.10      
15 B 278 274 29.68      

Unscaled Zero Point Vibrational Energy (zpe) 7316.6 cm-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 7206.8 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 LSDA/6-31+G**
ABC
0.13933 0.13210 0.12707

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31+G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.133
O2 0.000 1.442 0.844
O3 0.000 -1.442 0.844
O4 1.358 0.009 -0.992
O5 -1.358 -0.009 -0.992
H6 1.630 -0.934 -1.088
H7 -1.630 0.934 -1.088

Atom - Atom Distances (Å)
  Se1 O2 O3 O4 O5 H6 H7
Se11.60771.60771.76391.76392.24032.2403
O21.60772.88412.69622.70583.46872.5781
O31.60772.88412.70582.69622.57813.4687
O41.76392.69622.70582.71680.98553.1296
O51.76392.70582.69622.71683.12960.9855
H62.24033.46872.57810.98553.12963.7567
H72.24032.57813.46873.12960.98553.7567

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 105.625 Se1 O5 H7 105.625
O2 Se1 O3 127.524 O2 Se1 O4 106.109
O2 Se1 O5 106.651 O3 Se1 O4 106.651
O3 Se1 O5 106.109 O4 Se1 O5 100.732
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 1.130      
2 O -0.466      
3 O -0.466      
4 O -0.490      
5 O -0.490      
6 H 0.391      
7 H 0.391      


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 -2.398 2.398
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.594 -6.444 0.000
y -6.444 -43.451 0.000
z 0.000 0.000 -42.351
Traceless
 xyz
x 5.307 -6.444 0.000
y -6.444 -3.478 0.000
z 0.000 0.000 -1.829
Polar
3z2-r2-3.658
x2-y25.857
xy-6.444
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.220 -0.277 0.000
y -0.277 7.034 0.000
z 0.000 0.000 6.140


<r2> (average value of r2) Å2
<r2> 125.653
(<r2>)1/2 11.210