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

using model chemistry: CCSD=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-796.830492
Energy at 298.15K 
HF Energy-795.354680
Nuclear repulsion energy300.843355
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/6-311+G(3df,2p)
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 924 924 112.42      
2 A1 582 582 3.79      
3 A1 551 551 23.32      
4 A1 238 238 0.74      
5 A2 479 479 0.00      
6 B1 902 902 173.45      
7 B1 373 373 10.67      
8 B2 759 759 669.29      
9 B2 551 551 0.85      

Unscaled Zero Point Vibrational Energy (zpe) 2679.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2679.6 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/6-311+G(3df,2p)
ABC
0.22480 0.13774 0.10835

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.377
F2 0.000 1.634 0.265
F3 0.000 -1.634 0.265
F4 1.193 0.000 -0.600
F5 -1.193 0.000 -0.600

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.63821.63821.54201.5420
F21.63823.26872.20092.2009
F31.63823.26872.20092.2009
F41.54202.20092.20092.3864
F51.54202.20092.20092.3864

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 172.207 F2 S1 F4 87.533
F2 S1 F5 87.533 F3 S1 F4 87.533
F3 S1 F5 87.533 F4 S1 F5 101.387
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability