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

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-722.899589
Energy at 298.15K-722.903501
HF Energy-722.031631
Nuclear repulsion energy284.655580
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 MP2/6-31G**
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 3817 3574 143.00      
2 A 1505 1409 264.85      
3 A 1249 1170 175.17      
4 A 1182 1107 93.18      
5 A 885 829 279.73      
6 A 818 766 139.92      
7 A 528 494 40.56      
8 A 513 480 25.06      
9 A 493 461 35.89      
10 A 401 375 38.26      
11 A 353 330 1.08      
12 A 268 251 79.88      

Unscaled Zero Point Vibrational Energy (zpe) 6004.9 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 5623.6 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 MP2/6-31G**
ABC
0.16188 0.16136 0.15788

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.164 -0.904 0.286
H2 -1.971 -0.366 0.216
S3 0.085 0.002 -0.150
F4 0.381 0.679 1.271
O5 -0.368 1.065 -1.014
O6 1.180 -0.883 -0.428

Atom - Atom Distances (Å)
  O1 H2 S3 F4 O5 O6
O10.97221.60402.42152.49062.4508
H20.97222.12112.78132.47653.2577
S31.60402.12111.60141.44321.4350
F42.42152.78131.60142.43542.4429
O52.49062.47651.44322.43542.5564
O62.45083.25771.43502.44292.5564

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 98.128 O1 S3 O5 109.521
O1 S3 O6 107.371 H2 O1 S3 108.327
F4 S3 O5 106.128 F4 S3 O6 107.001
O5 S3 O6 125.297
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability