return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for HSO3F (Fluorosulfonic 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-723.084233
Energy at 298.15K-723.088227
HF Energy-722.130334
Nuclear repulsion energy286.799449
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 3832 3641 151.73      
2 A 1520 1444 283.36      
3 A 1254 1191 179.47      
4 A 1151 1094 86.97      
5 A 879 835 253.31      
6 A 781 742 204.27      
7 A 535 509 43.06      
8 A 520 494 23.45      
9 A 506 481 42.95      
10 A 414 394 40.01      
11 A 369 351 3.02      
12 A 290 275 72.31      

Unscaled Zero Point Vibrational Energy (zpe) 6025.5 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 5725.4 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
0.16462 0.16342 0.16022

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.192 -0.835 0.322
H2 -1.967 -0.261 0.260
S3 0.088 -0.016 -0.150
F4 0.365 0.779 1.209
O5 -0.297 0.971 -1.108
O6 1.148 -0.948 -0.306

Atom - Atom Distances (Å)
  O1 H2 S3 F4 O5 O6
O10.96701.59112.41142.47192.4252
H20.96702.11002.72462.48633.2401
S31.59112.11001.59801.42851.4205
F42.41142.72461.59802.41742.4269
O52.47192.48631.42852.41742.5328
O62.42523.24011.42052.42692.5328

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 98.249 O1 S3 O5 109.774
O1 S3 O6 107.142 H2 O1 S3 108.680
F4 S3 O5 105.882 F4 S3 O6 106.881
O5 S3 O6 125.494
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability