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All results from a given calculation for HSO3F (Fluorosulfonic acid)

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-722.352724
Energy at 298.15K-722.355276
HF Energy-721.721487
Nuclear repulsion energy258.001695
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/SDD
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 3538 3415 143.26      
2 A 1219 1177 300.45      
3 A 1148 1108 39.82      
4 A 1032 996 159.69      
5 A 612 591 180.42      
6 A 517 499 152.19      
7 A 395 381 20.47      
8 A 365 352 15.47      
9 A 332 320 3.32      
10 A 261 252 70.28      
11 A 240 231 12.98      
12 A 48 46 134.21      

Unscaled Zero Point Vibrational Energy (zpe) 4852.2 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 4683.8 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 MP2/SDD
ABC
0.14175 0.12663 0.12559

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.970 -0.046 1.322
H2 1.887 -0.029 0.931
S3 -0.241 -0.001 0.033
F4 1.091 0.044 -1.270
O5 -0.976 1.370 0.009
O6 -0.976 -1.368 -0.084

Atom - Atom Distances (Å)
  O1 H2 S3 F4 O5 O6
O10.99791.76852.59672.74142.7400
H20.99792.30982.34193.31743.3196
S31.76852.30981.86411.55611.5560
F42.59672.34191.86412.76892.7694
O52.74143.31741.55612.76892.7393
O62.74003.31961.55602.76942.7393

picture of Fluorosulfonic acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 S3 F4 91.224 O1 S3 O5 110.931
O1 S3 O6 110.850 H2 O1 S3 110.075
F4 S3 O5 107.768 F4 S3 O6 107.807
O5 S3 O6 123.335
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability