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 SOF4 (Sulfur tetrafluoride oxide)

using model chemistry: MP4=FULL/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 MP4=FULL/cc-pVDZ
 hartrees
Energy at 0K-871.129646
Energy at 298.15K-871.133027
HF Energy-869.962650
Nuclear repulsion energy401.197617
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 MP4=FULL/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 1324 1278        
2 A1 735 709        
3 A1 601 580        
4 A1 519 501        
5 A1 178 172        
6 A2 496 479        
7 B1 885 854        
8 B1 505 487        
9 B1 226 218        
10 B2 870 840        
11 B2 580 559        
12 B2 506 489        

Unscaled Zero Point Vibrational Energy (zpe) 3712.2 cm-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 3582.7 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 MP4=FULL/cc-pVDZ
ABC
0.12913 0.10116 0.10086

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.149
O2 0.000 0.000 1.603
F3 0.000 1.635 -0.066
F4 0.000 -1.635 -0.066
F5 1.313 0.000 -0.780
F6 -1.313 0.000 -0.780

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.45341.64941.64941.60841.6084
O21.45342.33622.33622.72022.7202
F31.64942.33623.27082.21552.2155
F41.64942.33623.27082.21552.2155
F51.60842.72022.21552.21552.6263
F61.60842.72022.21552.21552.6263

picture of Sulfur tetrafluoride oxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 S1 F3 97.485 O2 S1 F4 97.485
O2 S1 F5 125.273 O2 S1 F6 125.273
F3 S1 F4 165.031 F3 S1 F5 85.686
F3 S1 F6 85.686 F4 S1 F5 85.686
F4 S1 F6 85.686 F5 S1 F6 109.454
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability