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

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-698.346895
Energy at 298.15K-698.350808
HF Energy-697.728658
Nuclear repulsion energy260.354501
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/SDD
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 3539 3416 67.92      
2 A 1090 1052 7.88      
3 A 987 953 190.09      
4 A 572 552 206.01      
5 A 389 376 21.70      
6 A 343 331 83.33      
7 A 267 257 10.92      
8 A 194 187 41.34      
9 B 3535 3413 106.77      
10 B 1195 1154 226.41      
11 B 1044 1008 73.63      
12 B 613 592 331.35      
13 B 368 355 3.27      
14 B 350 338 48.81      
15 B 195 188 108.41      

Unscaled Zero Point Vibrational Energy (zpe) 7339.9 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 7085.2 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/SDD
ABC
0.13533 0.13230 0.13171

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.199
O2 0.000 1.383 0.935
O3 0.000 -1.383 0.935
O4 1.367 -0.091 -0.964
O5 -1.367 0.091 -0.964
H6 -1.556 -0.808 -1.354
H7 1.556 0.808 -1.354

Atom - Atom Distances (Å)
  S1 O2 O3 O4 O5 H6 H7
S11.56691.56691.79671.79672.34142.3414
O21.56692.76652.76532.67273.52952.8264
O31.56692.76652.67272.76532.82643.5295
O41.79672.76532.67272.73943.03400.9975
O51.79672.67272.76532.73940.99753.0340
H62.34143.52952.82643.03400.99753.5054
H72.34142.82643.52950.99753.03403.5054

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 110.564 S1 O5 H6 110.564
O2 S1 O3 123.963 O2 S1 O4 110.410
O2 S1 O5 105.029 O3 S1 O4 105.029
O3 S1 O5 110.410 O4 S1 O5 99.340
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability