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

using model chemistry: MP2/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-121.296678
Energy at 298.15K-121.298736
HF Energy-120.523967
Nuclear repulsion energy151.090860
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/CEP-121G
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 1139 1111 238.34      
2 A1 531 519 66.89      
3 A1 475 464 0.98      
4 A1 345 336 18.36      
5 A1 69 67 0.74      
6 A2 341 333 0.00      
7 B1 640 625 165.44      
8 B1 350 341 9.24      
9 B1 199 194 0.04      
10 B2 699 682 183.54      
11 B2 395 386 20.01      
12 B2 335 327 0.13      

Unscaled Zero Point Vibrational Energy (zpe) 2758.6 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 2692.4 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/CEP-121G
ABC
0.10241 0.08644 0.07911

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.185
O2 0.000 0.000 1.736
F3 0.000 1.790 -0.157
F4 0.000 -1.790 -0.157
F5 1.550 0.000 -0.779
F6 -1.550 0.000 -0.779

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.55121.82241.82241.82571.8257
O21.55122.60542.60542.95462.9546
F31.82242.60543.58012.44852.4485
F41.82242.60543.58012.44852.4485
F51.82572.95462.44852.44853.1008
F61.82572.95462.44852.44853.1008

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 100.813 O2 S1 F4 100.813
O2 S1 F5 121.872 O2 S1 F6 121.872
F3 S1 F4 158.374 F3 S1 F5 84.315
F3 S1 F6 84.315 F4 S1 F5 84.315
F4 S1 F6 84.315 F5 S1 F6 116.256
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability