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

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-699.060656
Energy at 298.15K-699.065839
HF Energy-698.126753
Nuclear repulsion energy287.188247
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 MP2/6-311G*
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 3801 3612 65.40      
2 A 1236 1175 148.66      
3 A 1183 1124 125.35      
4 A 819 778 147.16      
5 A 536 509 80.89      
6 A 454 432 40.11      
7 A 379 360 8.84      
8 A 281 267 85.41      
9 B 3796 3607 167.91      
10 B 1503 1429 306.69      
11 B 1195 1136 106.62      
12 B 874 830 381.22      
13 B 543 516 29.71      
14 B 492 468 62.33      
15 B 342 325 95.40      

Unscaled Zero Point Vibrational Energy (zpe) 8716.9 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 8283.6 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 MP2/6-311G*
ABC
0.16609 0.16465 0.15791

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.161
O2 0.000 1.263 0.821
O3 0.000 -1.263 0.821
O4 1.236 0.039 -0.843
O5 -1.236 -0.039 -0.843
H6 1.513 -0.846 -1.112
H7 -1.513 0.846 -1.112

Atom - Atom Distances (Å)
  S1 O2 O3 O4 O5 H6 H7
S11.42501.42501.59321.59322.15052.1505
O21.42502.52622.40762.44813.23612.4898
O31.42502.52622.44812.40762.48983.2361
O41.59322.40762.44812.47260.96522.8768
O51.59322.44812.40762.47262.87680.9652
H62.15053.23612.48980.96522.87683.4660
H72.15052.48983.23612.87680.96523.4660

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 47.528 S1 O5 H6 47.528
O2 S1 O3 124.840 O2 S1 O4 105.685
O2 S1 O5 108.281 O3 S1 O4 108.281
O3 S1 O5 105.685 O4 S1 O5 101.795
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability