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

using model chemistry: CCD/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/STO-3G
 hartrees
Energy at 0K-785.222950
Energy at 298.15K 
HF Energy-785.040501
Nuclear repulsion energy273.709880
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 CCD/STO-3G
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 661 661 1.24      
2 A1 352 352 19.45      
3 B1 377 377 0.00      
4 B2 581 581 0.00      
5 B2 153 153 0.00      
6 E 746 746 25.43      
7 E 746 746 25.43      
8 E 369 369 12.43      
9 E 369 369 12.43      

Unscaled Zero Point Vibrational Energy (zpe) 2176.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2176.3 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 CCD/STO-3G
ABC
0.15187 0.15187 0.08261

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/STO-3G

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.437
F2 0.000 1.639 -0.194
F3 0.000 -1.639 -0.194
F4 1.639 0.000 -0.194
F5 -1.639 0.000 -0.194

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.75611.75611.75611.7561
F21.75613.27732.31742.3174
F31.75613.27732.31742.3174
F41.75612.31742.31743.2773
F51.75612.31742.31743.2773

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 137.845 F2 S1 F4 82.569
F2 S1 F5 82.569 F3 S1 F4 82.569
F3 S1 F5 82.569 F4 S1 F5 137.845
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability