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

using model chemistry: MP4=FULL/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP4=FULL/cc-pCVTZ
 hartrees
Energy at 0K-699.853581
Energy at 298.15K-699.858720
HF Energy-698.268955
Nuclear repulsion energy289.588426
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 MP4=FULL/cc-pCVTZ
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 3804 3804        
2 A 1229 1229        
3 A 1166 1166        
4 A 828 828        
5 A 541 541        
6 A 438 438        
7 A 378 378        
8 A 235 235        
9 B 3801 3801        
10 B 1490 1490        
11 B 1180 1180        
12 B 893 893        
13 B 550 550        
14 B 496 496        
15 B 327 327        

Unscaled Zero Point Vibrational Energy (zpe) 8678.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8678.0 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 MP4=FULL/cc-pCVTZ
ABC
0.16959 0.16724 0.16039

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pCVTZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.159
O2 0.000 1.260 0.822
O3 0.000 -1.260 0.822
O4 1.233 0.046 -0.843
O5 -1.233 -0.046 -0.843
H6 1.430 -0.864 -1.102
H7 -1.430 0.864 -1.102

Atom - Atom Distances (Å)
  S1 O2 O3 O4 O5 H6 H7
S11.42361.42361.58951.58952.09272.0927
O21.42362.51912.40102.44923.20232.4292
O31.42362.51912.44922.40102.42923.2023
O41.58952.40102.44922.46830.96682.7976
O51.58952.44922.40102.46832.79760.9668
H62.09273.20232.42920.96682.79763.3409
H72.09272.42923.20232.79760.96683.3409

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 47.801 S1 O5 H6 47.801
O2 S1 O3 124.454 O2 S1 O4 105.535
O2 S1 O5 108.629 O3 S1 O4 108.629
O3 S1 O5 105.535 O4 S1 O5 101.876
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability