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: MP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-746.902722
Energy at 298.15K-746.905482
HF Energy-746.023146
Nuclear repulsion energy283.452756
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 MP2/6-31+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 A1 1244 1171 165.67      
2 A1 792 745 153.89      
3 A1 514 483 25.72      
4 A1 351 330 0.03      
5 A2 348 328 0.00      
6 B1 829 780 270.70      
7 B1 495 465 20.01      
8 B2 1489 1400 268.68      
9 B2 503 473 37.35      

Unscaled Zero Point Vibrational Energy (zpe) 3282.4 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 3087.4 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 MP2/6-31+G**
ABC
0.16124 0.15865 0.15817

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.182
O2 0.000 1.280 0.833
O3 0.000 -1.280 0.833
F4 1.171 0.000 -0.902
F5 -1.171 0.000 -0.902

Atom - Atom Distances (Å)
  S1 O2 O3 F4 F5
S11.43651.43651.59561.5956
O21.43652.56062.45392.4539
O31.43652.56062.45392.4539
F41.59562.45392.45392.3423
F51.59562.45392.45392.3423

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 126.058 O2 S1 F4 107.940
O2 S1 F5 107.940 O3 S1 F4 107.940
O3 S1 F5 107.940 F4 S1 F5 94.446
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability