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

using model chemistry: CID/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CID/6-31G(2df,p)
 hartrees
Energy at 0K-796.122891
Energy at 298.15K 
HF Energy-795.188764
Nuclear repulsion energy303.918493
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 CID/6-31G(2df,p)
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 975 975 115.33      
2 A1 620 620 4.02      
3 A1 580 580 24.69      
4 A1 241 241 0.55      
5 A2 508 508 0.00      
6 B1 962 962 162.21      
7 B1 394 394 10.18      
8 B2 831 831 597.45      
9 B2 582 582 3.34      

Unscaled Zero Point Vibrational Energy (zpe) 2846.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2846.4 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 CID/6-31G(2df,p)
ABC
0.22846 0.14205 0.11015

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.377
F2 0.000 1.614 0.247
F3 0.000 -1.614 0.247
F4 1.193 0.000 -0.582
F5 -1.193 0.000 -0.582

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.61911.61911.53051.5305
F21.61913.22772.17112.1711
F31.61913.22772.17112.1711
F41.53052.17112.17112.3861
F51.53052.17112.17112.3861

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 170.759 F2 S1 F4 87.108
F2 S1 F5 87.108 F3 S1 F4 87.108
F3 S1 F5 87.108 F4 S1 F5 102.432
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability