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

using model chemistry: CCSD=FULL/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-796.241988
Energy at 298.15K 
HF Energy-795.213292
Nuclear repulsion energy291.282186
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 CCSD=FULL/aug-cc-pVDZ
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 883 883 97.58      
2 A1 582 582 2.38      
3 A1 496 496 23.87      
4 A1 212 212 1.04      
5 A2 430 430 0.00      
6 B1 874 874 162.56      
7 B1 332 332 12.27      
8 B2 775 775 665.21      
9 B2 495 495 1.13      

Unscaled Zero Point Vibrational Energy (zpe) 2539.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2539.1 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 CCSD=FULL/aug-cc-pVDZ
ABC
0.21042 0.12947 0.10168

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.393
F2 0.000 1.685 0.270
F3 0.000 -1.685 0.270
F4 1.234 0.000 -0.619
F5 -1.234 0.000 -0.619

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.69001.69001.59601.5960
F21.69003.37092.27002.2700
F31.69003.37092.27002.2700
F41.59602.27002.27002.4677
F51.59602.27002.27002.4677

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 171.608 F2 S1 F4 87.340
F2 S1 F5 87.340 F3 S1 F4 87.340
F3 S1 F5 87.340 F4 S1 F5 101.261
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability