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

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-2699.366312
Energy at 298.15K-2699.368890
HF Energy-2698.295872
Nuclear repulsion energy458.358473
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 MP2/6-31G(2df,p)
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 3794 3584 48.99      
2 A 1105 1043 93.80      
3 A 1058 1000 37.46      
4 A 751 709 79.02      
5 A 372 352 76.88      
6 A 349 330 0.61      
7 A 278 262 0.61      
8 A 182 172 82.43      
9 B 3790 3579 235.29      
10 B 1185 1119 141.95      
11 B 1108 1047 81.96      
12 B 757 715 148.44      
13 B 375 355 72.59      
14 B 361 341 42.49      
15 B 297 281 30.47      

Unscaled Zero Point Vibrational Energy (zpe) 7881.0 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 7443.6 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 MP2/6-31G(2df,p)
ABC
0.14376 0.13753 0.13254

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.133
O2 0.000 1.417 0.833
O3 0.000 -1.417 0.833
O4 1.327 0.035 -0.971
O5 -1.327 -0.035 -0.971
H6 1.565 -0.889 -1.147
H7 -1.565 0.889 -1.147

Atom - Atom Distances (Å)
  Se1 O2 O3 O4 O5 H6 H7
Se11.58101.58101.72671.72672.20812.2081
O21.58102.83492.63202.66953.41852.5784
O31.58102.83492.66952.63202.57843.4185
O41.72672.63202.66952.65530.96973.0205
O51.72672.66952.63202.65533.02050.9697
H62.20813.41852.57840.96973.02053.5991
H72.20812.57843.41853.02050.96973.5991

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 106.551 Se1 O5 H7 106.551
O2 Se1 O3 127.421 O2 Se1 O4 105.368
O2 Se1 O5 107.538 O3 Se1 O4 107.538
O3 Se1 O5 105.368 O4 Se1 O5 100.511
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability