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: QCISD(T)/aug-cc-pVDZ

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(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-747.075512
Energy at 298.15K-747.078155
HF Energy-746.063225
Nuclear repulsion energy279.913781
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(T)/aug-cc-pVDZ
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 1151 1126        
2 A1 774 757        
3 A1 482 471        
4 A1 333 326        
5 A2 326 319        
6 B1 817 799        
7 B1 472 462        
8 B2 1368 1338        
9 B2 472 462        

Unscaled Zero Point Vibrational Energy (zpe) 3097.4 cm-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 3028.6 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(T)/aug-cc-pVDZ
ABC
0.15747 0.15545 0.15359

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.185
O2 0.000 1.301 0.843
O3 0.000 -1.301 0.843
F4 1.180 0.000 -0.914
F5 -1.180 0.000 -0.914

Atom - Atom Distances (Å)
  S1 O2 O3 F4 F5
S11.45831.45831.61271.6127
O21.45832.60292.48482.4848
O31.45832.60292.48482.4848
F41.61272.48482.48482.3592
F51.61272.48482.48482.3592

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 126.371 O2 S1 F4 107.915
O2 S1 F5 107.915 O3 S1 F4 107.915
O3 S1 F5 107.915 F4 S1 F5 94.018
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability