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

using model chemistry: CCSD(T)=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 CCSD(T)=FULL/cc-pCVTZ
 hartrees
Energy at 0K-699.840211
Energy at 298.15K-699.845407
HF Energy-698.271180
Nuclear repulsion energy290.784356
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)=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 3824 3695        
2 A 1254 1212        
3 A 1177 1137        
4 A 853 824        
5 A 554 535        
6 A 444 429        
7 A 382 369        
8 A 236 228        
9 B 3821 3692        
10 B 1512 1461        
11 B 1193 1153        
12 B 912 882        
13 B 564 545        
14 B 504 487        
15 B 332 321        

Unscaled Zero Point Vibrational Energy (zpe) 8780.6 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 8484.7 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)=FULL/cc-pCVTZ
ABC
0.17144 0.16819 0.16174

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.157
O2 0.000 1.253 0.819
O3 0.000 -1.253 0.819
O4 1.229 0.041 -0.840
O5 -1.229 -0.041 -0.840
H6 1.436 -0.868 -1.089
H7 -1.436 0.868 -1.089

Atom - Atom Distances (Å)
  S1 O2 O3 O4 O5 H6 H7
S11.41721.41721.58251.58252.09002.0900
O21.41722.50552.39372.43663.19412.4195
O31.41722.50552.43662.39372.41953.1941
O41.58252.39372.43662.45880.96532.8012
O51.58252.43662.39372.45882.80120.9653
H62.09003.19412.41950.96532.80123.3558
H72.09002.41953.19412.80120.96533.3558

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 47.561 S1 O5 H6 47.561
O2 S1 O3 124.247 O2 S1 O4 105.742
O2 S1 O5 108.512 O3 S1 O4 108.512
O3 S1 O5 105.742 O4 S1 O5 101.949
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability