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

using model chemistry: QCISD(T)=FULL/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-796.765898
Energy at 298.15K 
HF Energy-795.369830
Nuclear repulsion energy297.558128
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 QCISD(T)=FULL/aug-cc-pVTZ
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 895 895        
2 A1 569 569        
3 A1 523 523        
4 A1 225 225        
5 A2 462 462        
6 B1 873 873        
7 B1 349 349        
8 B2 744 744        
9 B2 530 530        

Unscaled Zero Point Vibrational Energy (zpe) 2584.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2584.4 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 QCISD(T)=FULL/aug-cc-pVTZ
ABC
0.22055 0.13455 0.10608

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.384
F2 0.000 1.654 0.266
F3 0.000 -1.654 0.266
F4 1.203 0.000 -0.607
F5 -1.203 0.000 -0.607

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.65771.65771.55911.5591
F21.65773.30702.22362.2236
F31.65773.30702.22362.2236
F41.55912.22362.22362.4068
F51.55912.22362.22362.4068

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 171.824 F2 S1 F4 87.402
F2 S1 F5 87.402 F3 S1 F4 87.402
F3 S1 F5 87.402 F4 S1 F5 101.043
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability