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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-74.629451
Energy at 298.15K-74.634437
HF Energy-73.785772
Nuclear repulsion energy110.975539
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 3715 3527 57.25      
2 A 1183 1123 198.96      
3 A 1178 1119 70.95      
4 A 769 730 135.87      
5 A 508 483 63.38      
6 A 434 412 36.20      
7 A 361 343 7.58      
8 A 264 251 78.74      
9 B 3711 3523 170.04      
10 B 1437 1364 281.94      
11 B 1187 1127 121.17      
12 B 823 781 338.89      
13 B 515 489 25.36      
14 B 464 440 51.95      
15 B 333 316 78.97      

Unscaled Zero Point Vibrational Energy (zpe) 8440.1 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 8013.0 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 MP2/CEP-31G*
ABC
0.15898 0.15875 0.15210

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 0.175
O2 0.000 1.296 0.843
O3 0.000 -1.296 0.843
O4 1.267 -0.060 -0.870
O5 -1.267 0.060 -0.870
H6 -1.427 -0.861 -1.181
H7 1.427 0.861 -1.181

Atom - Atom Distances (Å)
  S1 O2 O3 O4 O5 H6 H7
S11.45791.45791.64411.64412.14912.1491
O21.45792.59232.52592.46363.28462.5144
O31.45792.59232.46362.52592.51443.2846
O41.64412.52592.46362.53742.82800.9854
O51.64412.46362.52592.53740.98542.8280
H62.14913.28462.51442.82800.98543.3334
H72.14912.51443.28460.98542.82803.3334

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 106.946 S1 O5 H6 106.946
O2 S1 O3 125.505 O2 S1 O4 108.882
O2 S1 O5 104.997 O3 S1 O4 104.997
O3 S1 O5 108.882 O4 S1 O5 101.006
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability