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

using model chemistry: CCSD(T)/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 CCSD(T)/TZVP
 hartrees
Energy at 0K-699.162863
Energy at 298.15K-699.167854
HF Energy-698.166637
Nuclear repulsion energy284.075749
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 CCSD(T)/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 3789 3647        
2 A 1175 1131        
3 A 1165 1121        
4 A 790 761        
5 A 510 491        
6 A 416 400        
7 A 365 352        
8 A 245 236        
9 B 3785 3643        
10 B 1430 1377        
11 B 1178 1134        
12 B 852 820        
13 B 524 504        
14 B 475 457        
15 B 308 296        

Unscaled Zero Point Vibrational Energy (zpe) 8503.3 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 8184.4 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 CCSD(T)/TZVP
ABC
0.16294 0.16099 0.15412

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/TZVP

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.170
O2 0.000 1.288 0.834
O3 0.000 -1.288 0.834
O4 1.259 0.046 -0.859
O5 -1.259 -0.046 -0.859
H6 1.418 -0.864 -1.155
H7 -1.418 0.864 -1.155

Atom - Atom Distances (Å)
  S1 O2 O3 O4 O5 H6 H7
S11.44861.44861.62671.62672.12442.1244
O21.44862.57522.44792.49583.25522.4788
O31.44862.57522.49582.44792.47883.2552
O41.62672.44792.49582.52000.97022.8152
O51.62672.49582.44792.52002.81520.9702
H62.12443.25522.47880.97022.81523.3216
H72.12442.47883.25522.81520.97023.3216

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 48.588 S1 O5 H6 48.588
O2 S1 O3 125.453 O2 S1 O4 105.352
O2 S1 O5 108.355 O3 S1 O4 108.355
O3 S1 O5 105.352 O4 S1 O5 101.532
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability