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

using model chemistry: QCISD/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 QCISD/6-311G**
 hartrees
Energy at 0K-699.092327
Energy at 298.15K-699.097490
Nuclear repulsion energy288.068106
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 QCISD/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 3870 3692 55.15      
2 A 1218 1162 182.05      
3 A 1169 1115 88.15      
4 A 833 794 114.66      
5 A 541 516 74.86      
6 A 438 417 23.64      
7 A 379 362 5.79      
8 A 270 257 93.31      
9 B 3865 3688 194.01      
10 B 1481 1413 287.32      
11 B 1182 1128 98.78      
12 B 894 853 338.62      
13 B 549 523 38.23      
14 B 495 473 56.13      
15 B 324 309 78.82      

Unscaled Zero Point Vibrational Energy (zpe) 8752.5 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 8350.8 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 QCISD/6-311G**
ABC
0.16771 0.16507 0.15887

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.164
O2 0.000 1.265 0.826
O3 0.000 -1.265 0.826
O4 1.241 -0.044 -0.848
O5 -1.241 0.044 -0.848
H6 -1.427 -0.856 -1.139
H7 1.427 0.856 -1.139

Atom - Atom Distances (Å)
  S1 O2 O3 O4 O5 H6 H7
S11.42751.42751.60241.60242.11392.1139
O21.42752.52972.46092.41553.22442.4626
O31.42752.52972.41552.46092.46263.2244
O41.60242.46092.41552.48392.80450.9639
O51.60242.41552.46092.48390.96392.8045
H62.11393.22442.46262.80450.96393.3288
H72.11392.46263.22440.96392.80453.3288

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 108.336 S1 O5 H6 108.336
O2 S1 O3 124.769 O2 S1 O4 108.485
O2 S1 O5 105.589 O3 S1 O4 105.589
O3 S1 O5 108.485 O4 S1 O5 101.623
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability