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All results from a given calculation for SOF4 (Sulfur tetrafluoride oxide)

using model chemistry: MP2=FULL/3-21G

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=FULL/3-21G
 hartrees
Energy at 0K-866.034238
Energy at 298.15K-866.037341
HF Energy-865.304234
Nuclear repulsion energy388.925137
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=FULL/3-21G
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 1268 1211 164.15      
2 A1 728 695 37.34      
3 A1 634 605 0.00      
4 A1 459 438 45.34      
5 A1 133 127 0.15      
6 A2 442 422 0.00      
7 B1 915 873 163.16      
8 B1 452 431 36.64      
9 B1 252 241 0.32      
10 B2 914 872 261.62      
11 B2 500 478 44.73      
12 B2 419 400 2.73      

Unscaled Zero Point Vibrational Energy (zpe) 3557.8 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 3397.0 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=FULL/3-21G
ABC
0.11853 0.09785 0.09421

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.154
O2 0.000 0.000 1.683
F3 0.000 1.658 -0.143
F4 0.000 -1.658 -0.143
F5 1.400 0.000 -0.742
F6 -1.400 0.000 -0.742

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.52901.68481.68481.66231.6623
O21.52902.46672.46672.80062.8006
F31.68482.46673.31682.25152.2515
F41.68482.46673.31682.25152.2515
F51.66232.80062.25152.25152.7994
F61.66232.80062.25152.25152.7994

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 100.155 O2 S1 F4 100.155
O2 S1 F5 122.646 O2 S1 F6 122.646
F3 S1 F4 159.690 F3 S1 F5 84.542
F3 S1 F6 84.542 F4 S1 F5 84.542
F4 S1 F6 84.542 F5 S1 F6 114.708
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability