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 SO2F2 (Sulfuryl fluoride)

using model chemistry: MP2/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/LANL2DZ
 hartrees
Energy at 0K-358.730486
Energy at 298.15K-358.732277
HF Energy-358.110100
Nuclear repulsion energy148.554090
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/LANL2DZ
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 1047 1008 119.39      
2 A1 589 567 146.11      
3 A1 361 348 8.94      
4 A1 231 223 0.86      
5 A2 234 226 0.00      
6 B1 609 587 194.15      
7 B1 326 314 12.35      
8 B2 1198 1154 294.63      
9 B2 349 336 30.88      

Unscaled Zero Point Vibrational Energy (zpe) 2472.5 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 2381.3 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/LANL2DZ
ABC
0.13392 0.12786 0.12579

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.225
O2 0.000 1.390 0.936
O3 0.000 -1.390 0.936
F4 1.298 0.000 -1.031
F5 -1.298 0.000 -1.031

Atom - Atom Distances (Å)
  S1 O2 O3 F4 F5
S11.56171.56171.80621.8062
O21.56172.78092.73632.7363
O31.56172.78092.73632.7363
F41.80622.73632.73632.5962
F51.80622.73632.73632.5962

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 125.829 O2 S1 F4 108.457
O2 S1 F5 108.457 O3 S1 F4 108.457
O3 S1 F5 108.457 F4 S1 F5 91.893
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability