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

using model chemistry: MP3=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP3=FULL/6-31+G**
 hartrees
Energy at 0K-722.933788
Energy at 298.15K-722.937812
HF Energy-722.045961
Nuclear repulsion energy286.986115
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 MP3=FULL/6-31+G**
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 3880 3615 159.52      
2 A 1509 1406 344.12      
3 A 1266 1179 197.66      
4 A 1203 1121 94.84      
5 A 905 843 270.48      
6 A 835 778 184.43      
7 A 548 510 49.89      
8 A 534 497 32.54      
9 A 509 474 38.75      
10 A 415 387 37.40      
11 A 372 346 1.75      
12 A 282 263 77.93      

Unscaled Zero Point Vibrational Energy (zpe) 6128.1 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 5708.9 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 MP3=FULL/6-31+G**
ABC
0.16432 0.16382 0.16089

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.225 -0.840 0.187
H2 -1.996 -0.258 0.125
S3 0.088 0.001 -0.146
F4 0.360 0.584 1.310
O5 -0.248 1.133 -0.961
O6 1.142 -0.919 -0.424

Atom - Atom Distances (Å)
  O1 H2 S3 F4 O5 O6
O10.96811.59472.40892.48272.4457
H20.96812.11762.76892.48343.2533
S31.59472.11761.59221.43431.4261
F42.40892.76891.59222.41482.4240
O52.48272.48341.43432.41482.5356
O62.44573.25331.42612.42402.5356

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 98.205 O1 S3 O5 109.981
O1 S3 O6 107.984 H2 O1 S3 108.974
F4 S3 O5 105.737 F4 S3 O6 106.727
O5 S3 O6 124.858
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability