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All results from a given calculation for SF4 (Sulfur tetrafluoride)

using model chemistry: MP2/cc-pCVTZ

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-pCVTZ
 hartrees
Energy at 0K-796.610340
Energy at 298.15K 
HF Energy-795.374470
Nuclear repulsion energy299.096227
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-pCVTZ
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 911 869 118.92      
2 A1 576 549 3.90      
3 A1 540 514 22.14      
4 A1 230 219 0.72      
5 A2 473 451 0.00      
6 B1 884 842 180.93      
7 B1 360 343 10.03      
8 B2 772 736 625.46      
9 B2 543 517 0.68      

Unscaled Zero Point Vibrational Energy (zpe) 2643.6 cm-1
Scaled (by 0.9532) Zero Point Vibrational Energy (zpe) 2519.9 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-pCVTZ
ABC
0.22145 0.13627 0.10712

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.376
F2 0.000 1.642 0.271
F3 0.000 -1.642 0.271
F4 1.202 0.000 -0.605
F5 -1.202 0.000 -0.605

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.64561.64561.55161.5516
F21.64563.28452.21592.2159
F31.64563.28452.21592.2159
F41.55162.21592.21592.4039
F51.55162.21592.21592.4039

picture of Sulfur tetrafluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 S1 F3 172.716 F2 S1 F4 87.698
F2 S1 F5 87.698 F3 S1 F4 87.698
F3 S1 F5 87.698 F4 S1 F5 101.550
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability