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

using model chemistry: MP2=FULL/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=FULL/6-31+G**
 hartrees
Energy at 0K-871.068387
Energy at 298.15K-871.071815
HF Energy-869.970160
Nuclear repulsion energy405.018935
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/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 1376 1292 226.11      
2 A1 755 710 67.89      
3 A1 583 548 3.27      
4 A1 531 498 31.26      
5 A1 168 158 0.01      
6 A2 520 489 0.00      
7 B1 888 834 268.64      
8 B1 524 492 21.60      
9 B1 254 238 0.00      
10 B2 825 775 514.80      
11 B2 593 557 31.32      
12 B2 511 480 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 3764.0 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 3535.1 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/6-31+G**
ABC
0.13166 0.10403 0.10171

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.146
O2 0.000 0.000 1.584
F3 0.000 1.621 -0.088
F4 0.000 -1.621 -0.088
F5 1.317 0.000 -0.745
F6 -1.317 0.000 -0.745

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.43801.63801.63801.58981.5898
O21.43802.32862.32862.67542.6754
F31.63802.32863.24252.18962.1896
F41.63802.32863.24252.18962.1896
F51.58982.67542.18962.18962.6331
F61.58982.67542.18962.18962.6331

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 98.192 O2 S1 F4 98.192
O2 S1 F5 124.090 O2 S1 F6 124.090
F3 S1 F4 163.615 F3 S1 F5 85.419
F3 S1 F6 85.419 F4 S1 F5 85.419
F4 S1 F6 85.419 F5 S1 F6 111.821
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability