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All results from a given calculation for H2SO4 (Sulfuric acid)

using model chemistry: MP2/CEP-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/CEP-31G
 hartrees
Energy at 0K-73.951828
Energy at 298.15K-73.955532
HF Energy-73.399606
Nuclear repulsion energy100.415185
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/CEP-31G
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 3519 3400 59.69      
2 A 1077 1041 23.46      
3 A 913 882 189.19      
4 A 563 544 191.79      
5 A 346 334 55.49      
6 A 332 321 51.07      
7 A 246 238 4.71      
8 A 190 183 23.50      
9 B 3517 3398 79.88      
10 B 1145 1106 158.10      
11 B 986 953 148.08      
12 B 596 576 292.33      
13 B 331 320 2.12      
14 B 313 303 48.20      
15 B 201 194 107.09      

Unscaled Zero Point Vibrational Energy (zpe) 7137.2 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 6896.6 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/CEP-31G
ABC
0.12833 0.12671 0.12485

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.217
O2 0.000 1.417 0.957
O3 0.000 -1.417 0.957
O4 1.397 -0.095 -1.002
O5 -1.397 0.095 -1.002
H6 -1.539 -0.824 -1.380
H7 1.539 0.824 -1.380

Atom - Atom Distances (Å)
  S1 O2 O3 O4 O5 H6 H7
S11.59841.59841.85601.85602.36632.3663
O21.59842.83332.84152.74473.58512.8609
O31.59842.83332.74472.84152.86093.5851
O41.85602.84152.74472.79993.04861.0043
O51.85602.74472.84152.79991.00433.0486
H62.36633.58512.86093.04861.00433.4918
H72.36632.86093.58511.00433.04863.4918

picture of Sulfuric acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 O4 H7 107.899 S1 O5 H6 107.899
O2 S1 O3 124.825 O2 S1 O4 110.464
O2 S1 O5 104.981 O3 S1 O4 104.981
O3 S1 O5 110.464 O4 S1 O5 97.922
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability