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

using model chemistry: MP2=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-871.467641
Energy at 298.15K-871.471107
HF Energy-870.150622
Nuclear repulsion energy406.284281
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/TZVP
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 1374 1309 242.78      
2 A1 751 716 75.19      
3 A1 573 546 7.78      
4 A1 541 516 29.23      
5 A1 178 170 0.04      
6 A2 528 503 0.00      
7 B1 866 825 274.29      
8 B1 526 501 25.17      
9 B1 235 224 0.37      
10 B2 824 785 524.18      
11 B2 610 582 26.34      
12 B2 536 511 0.26      

Unscaled Zero Point Vibrational Energy (zpe) 3771.7 cm-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 3593.3 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/TZVP
ABC
0.13285 0.10361 0.10324

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.144
O2 0.000 0.000 1.583
F3 0.000 1.619 -0.066
F4 0.000 -1.619 -0.066
F5 1.295 0.000 -0.766
F6 -1.295 0.000 -0.766

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.43881.63221.63221.58271.5827
O21.43882.31032.31032.68202.6820
F31.63222.31033.23732.18802.1880
F41.63222.31033.23732.18802.1880
F51.58272.68202.18802.18802.5903
F61.58272.68202.18802.18802.5903

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 97.381 O2 S1 F4 97.381
O2 S1 F5 125.084 O2 S1 F6 125.084
F3 S1 F4 165.239 F3 S1 F5 85.766
F3 S1 F6 85.766 F4 S1 F5 85.766
F4 S1 F6 85.766 F5 S1 F6 109.831
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability