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

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/STO-3G
 hartrees
Energy at 0K-786.536542
Energy at 298.15K 
HF Energy-786.483672
Nuclear repulsion energy277.460029
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 B2PLYP=FULL/STO-3G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 750 750 3.30 12.08 0.03 0.06
2 A1 612 612 0.00 5.17 0.75 0.86
3 A1 398 398 23.69 1.53 0.70 0.83
4 A1 114 114 0.00 0.34 0.75 0.86
5 A2 406 406 0.00 3.31 0.75 0.86
6 B1 863 863 72.66 0.89 0.75 0.86
7 B1 389 389 10.98 0.12 0.75 0.86
8 B2 863 863 72.70 0.89 0.75 0.86
9 B2 389 389 10.98 0.12 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2391.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2391.5 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 B2PLYP=FULL/STO-3G
ABC
0.15607 0.15605 0.08509

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.437
F2 0.000 1.615 -0.194
F3 0.000 -1.615 -0.194
F4 1.615 0.000 -0.194
F5 -1.615 0.000 -0.194

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.73361.73361.73361.7336
F21.73363.22932.28342.2834
F31.73363.22932.28342.2834
F41.73362.28342.28343.2291
F51.73362.28342.28343.2291

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 137.307 F2 S1 F4 82.382
F2 S1 F5 82.382 F3 S1 F4 82.382
F3 S1 F5 82.382 F4 S1 F5 137.286
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability