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

using model chemistry: B3PW91/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at B3PW91/6-31G*
 hartrees
Energy at 0K-724.055982
Energy at 298.15K-724.059833
Nuclear repulsion energy285.148970
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 B3PW91/6-31G*
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 3725 3564 131.64      
2 A 1471 1408 266.42      
3 A 1224 1171 178.90      
4 A 1184 1132 90.05      
5 A 878 840 273.95      
6 A 813 778 117.18      
7 A 520 498 35.78      
8 A 505 483 22.74      
9 A 486 465 30.97      
10 A 393 376 36.67      
11 A 345 330 0.63      
12 A 263 251 84.09      

Unscaled Zero Point Vibrational Energy (zpe) 5902.5 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 5647.0 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 B3PW91/6-31G*
ABC
0.16280 0.16147 0.15845

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G*

Point Group is C1

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