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

using model chemistry: CCD/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at CCD/cc-pVTZ
 hartrees
Energy at 0K-2701.682090
Energy at 298.15K-2701.684747
HF Energy-2700.503317
Nuclear repulsion energy460.811791
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 CCD/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A 3857 3601 38.81      
2 A 1132 1057 83.87      
3 A 1044 975 57.53      
4 A 772 720 75.03      
5 A 390 364 79.98      
6 A 351 328 8.74      
7 A 288 269 2.29      
8 A 188 175 87.28      
9 B 3853 3597 256.34      
10 B 1183 1105 147.46      
11 B 1108 1035 81.43      
12 B 780 728 156.29      
13 B 391 365 84.21      
14 B 362 338 40.57      
15 B 287 268 42.75      

Unscaled Zero Point Vibrational Energy (zpe) 7991.9 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 7462.0 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 CCD/cc-pVTZ
ABC
0.14525 0.13811 0.13472

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVTZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.124
O2 0.000 1.399 0.844
O3 0.000 -1.399 0.844
O4 1.320 0.010 -0.971
O5 -1.320 -0.010 -0.971
H6 1.601 -0.903 -1.096
H7 -1.601 0.903 -1.096

Atom - Atom Distances (Å)
  Se1 O2 O3 O4 O5 H6 H7
Se11.57351.57351.71451.71452.20612.2061
O21.57352.79772.63892.64973.41012.5639
O31.57352.79772.64972.63892.56393.4101
O41.71452.63892.64972.63960.96413.0566
O51.71452.64972.63892.63963.05660.9641
H62.20613.41012.56390.96413.05663.6761
H72.20612.56393.41013.05660.96413.6761

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 107.574 Se1 O5 H7 107.574
O2 Se1 O3 125.493 O2 Se1 O4 106.677
O2 Se1 O5 107.314 O3 Se1 O4 107.314
O3 Se1 O5 106.677 O4 Se1 O5 100.671
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability