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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-699.088446
Energy at 298.15K-699.093575
HF Energy-698.140432
Nuclear repulsion energy287.204245
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 3841 3650 63.62      
2 A 1232 1171 187.55      
3 A 1142 1085 71.49      
4 A 815 774 136.33      
5 A 534 507 67.24      
6 A 436 415 27.75      
7 A 376 358 7.46      
8 A 268 255 84.98      
9 B 3836 3645 201.83      
10 B 1498 1423 282.14      
11 B 1156 1099 98.86      
12 B 869 826 352.70      
13 B 541 514 28.61      
14 B 490 466 57.04      
15 B 324 308 78.15      

Unscaled Zero Point Vibrational Energy (zpe) 8679.2 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 8247.0 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 MP2/6-311G**
ABC
0.16626 0.16451 0.15788

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 0.167
O2 0.000 1.269 0.827
O3 0.000 -1.269 0.827
O4 1.246 -0.050 -0.850
O5 -1.246 0.050 -0.850
H6 -1.417 -0.852 -1.153
H7 1.417 0.852 -1.153

Atom - Atom Distances (Å)
  S1 O2 O3 O4 O5 H6 H7
S11.43051.43051.60951.60952.11552.1155
O21.43052.53842.47122.41933.22892.4701
O31.43052.53842.41932.47122.47013.2289
O41.60952.47122.41932.49372.79720.9664
O51.60952.41932.47122.49370.96642.7972
H62.11553.22892.47012.79720.96643.3064
H72.11552.47013.22890.96642.79723.3064

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 107.802 S1 O5 H6 107.802
O2 S1 O3 125.058 O2 S1 O4 108.619
O2 S1 O5 105.315 O3 S1 O4 105.315
O3 S1 O5 108.619 O4 S1 O5 101.554
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability