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

using model chemistry: MP2=FULL/aug-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=FULL/aug-cc-pCVTZ
 hartrees
Energy at 0K-797.204387
Energy at 298.15K 
HF Energy-795.383640
Nuclear repulsion energy298.494423
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/aug-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 900 900 108.85      
2 A1 558 558 3.08      
3 A1 530 530 20.83      
4 A1 227 227 0.85      
5 A2 466 466 0.00      
6 B1 872 872 175.54      
7 B1 352 352 9.94      
8 B2 732 732 649.32      
9 B2 535 535 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 2585.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2585.9 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=FULL/aug-cc-pCVTZ
ABC
0.22179 0.13519 0.10660

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.377
F2 0.000 1.650 0.271
F3 0.000 -1.650 0.271
F4 1.200 0.000 -0.606
F5 -1.200 0.000 -0.606

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.65311.65311.55131.5513
F21.65313.29942.22052.2205
F31.65313.29942.22052.2205
F41.55132.22052.22052.4002
F51.55132.22052.22052.4002

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 172.640 F2 S1 F4 87.669
F2 S1 F5 87.669 F3 S1 F4 87.669
F3 S1 F5 87.669 F4 S1 F5 101.359
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability