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

using model chemistry: MP2/TZVP

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/TZVP
 hartrees
Energy at 0K-699.127828
Energy at 298.15K-699.132870
HF Energy-698.166974
Nuclear repulsion energy284.329371
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/TZVP
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 3790 3593 65.34      
2 A 1200 1137 173.02      
3 A 1155 1095 78.74      
4 A 797 755 134.78      
5 A 516 489 65.45      
6 A 425 402 19.05      
7 A 372 352 6.30      
8 A 253 240 79.42      
9 B 3786 3589 186.71      
10 B 1462 1385 292.23      
11 B 1166 1105 95.98      
12 B 846 802 346.22      
13 B 529 502 26.19      
14 B 480 455 51.76      
15 B 317 301 77.59      

Unscaled Zero Point Vibrational Energy (zpe) 8546.5 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 8101.2 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/TZVP
ABC
0.16278 0.16156 0.15458

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.171
O2 0.000 1.286 0.833
O3 0.000 -1.286 0.833
O4 1.257 -0.051 -0.858
O5 -1.257 0.051 -0.858
H6 -1.407 -0.856 -1.170
H7 1.407 0.856 -1.170

Atom - Atom Distances (Å)
  S1 O2 O3 O4 O5 H6 H7
S11.44661.44661.62591.62592.12442.1244
O21.44662.57252.49602.44323.25352.4857
O31.44662.57252.44322.49602.48573.2535
O41.62592.49602.44322.51682.80110.9709
O51.62592.44322.49602.51680.97092.8011
H62.12443.25352.48572.80110.97093.2945
H72.12442.48573.25350.97092.80113.2945

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 107.073 S1 O5 H6 107.073
O2 S1 O3 125.528 O2 S1 O4 108.512
O2 S1 O5 105.194 O3 S1 O4 105.194
O3 S1 O5 108.512 O4 S1 O5 101.424
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability