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All results from a given calculation for SO2F2 (Sulfuryl fluoride)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/6-31G**
 hartrees
Energy at 0K-746.875521
Energy at 298.15K-746.878375
HF Energy-746.017326
Nuclear repulsion energy285.866619
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 QCISD/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 A1 1256 1183 171.76      
2 A1 854 804 109.58      
3 A1 529 498 34.30      
4 A1 362 341 0.01      
5 A2 357 336 0.00      
6 B1 910 857 234.25      
7 B1 511 481 29.42      
8 B2 1490 1402 260.65      
9 B2 517 487 37.36      

Unscaled Zero Point Vibrational Energy (zpe) 3393.5 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 3194.7 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 QCISD/6-31G**
ABC
0.16417 0.16158 0.16059

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.175
O2 0.000 1.271 0.830
O3 0.000 -1.271 0.830
F4 1.159 0.000 -0.893
F5 -1.159 0.000 -0.893

Atom - Atom Distances (Å)
  S1 O2 O3 F4 F5
S11.42971.42971.57601.5760
O21.42972.54172.43472.4347
O31.42972.54172.43472.4347
F41.57602.43472.43472.3175
F51.57602.43472.43472.3175

picture of Sulfuryl fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 S1 O3 125.459 O2 S1 F4 108.094
O2 S1 F5 108.094 O3 S1 F4 108.094
O3 S1 F5 108.094 F4 S1 F5 94.653
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability