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

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-871.676062
Energy at 298.15K-871.679703
HF Energy-870.222638
Nuclear repulsion energy412.303539
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/cc-pVTZ
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 1405 1334 221.20      
2 A1 798 758 60.24      
3 A1 602 571 3.44      
4 A1 564 536 30.61      
5 A1 181 172 0.01      
6 A2 553 525 0.00      
7 B1 929 882 259.79      
8 B1 556 528 21.93      
9 B1 259 246 0.11      
10 B2 849 806 482.83      
11 B2 632 600 35.13      
12 B2 548 520 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 3937.4 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 3738.6 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 MP2/cc-pVTZ
ABC
0.13662 0.10747 0.10563

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.137
O2 0.000 0.000 1.560
F3 0.000 1.594 -0.078
F4 0.000 -1.594 -0.078
F5 1.288 0.000 -0.736
F6 -1.288 0.000 -0.736

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.42331.60831.60831.55621.5562
O21.42332.28562.28562.63292.6329
F31.60832.28563.18772.15252.1525
F41.60832.28563.18772.15252.1525
F51.55622.63292.15252.15252.5766
F61.55622.63292.15252.15252.5766

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 97.675 O2 S1 F4 97.675
O2 S1 F5 124.120 O2 S1 F6 124.120
F3 S1 F4 164.649 F3 S1 F5 85.703
F3 S1 F6 85.703 F4 S1 F5 85.703
F4 S1 F6 85.703 F5 S1 F6 111.760
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability