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

using model chemistry: MP2/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/TZVP
 hartrees
Energy at 0K-871.352004
Energy at 298.15K-871.355465
HF Energy-870.150286
Nuclear repulsion energy406.058463
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/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 1373 1302 242.53      
2 A1 750 711 75.34      
3 A1 572 543 7.81      
4 A1 541 513 29.07      
5 A1 178 169 0.03      
6 A2 528 500 0.00      
7 B1 864 819 274.18      
8 B1 525 498 24.99      
9 B1 235 223 0.34      
10 B2 822 779 523.42      
11 B2 609 578 26.02      
12 B2 535 507 0.26      

Unscaled Zero Point Vibrational Energy (zpe) 3766.7 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 3570.5 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/TZVP
ABC
0.13269 0.10355 0.10307

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/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 -0.067
F4 0.000 -1.619 -0.067
F5 1.297 0.000 -0.765
F6 -1.297 0.000 -0.765

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.43931.63311.63311.58371.5837
O21.43932.31192.31192.68272.6827
F31.63312.31193.23892.18912.1891
F41.63312.31193.23892.18912.1891
F51.58372.68272.18912.18912.5936
F61.58372.68272.18912.18912.5936

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 97.411 O2 S1 F4 97.411
O2 S1 F5 125.032 O2 S1 F6 125.032
F3 S1 F4 165.179 F3 S1 F5 85.754
F3 S1 F6 85.754 F4 S1 F5 85.754
F4 S1 F6 85.754 F5 S1 F6 109.937
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability