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

using model chemistry: CISD/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 CISD/cc-pVDZ
 hartrees
Energy at 0K-795.943907
Energy at 298.15K 
HF Energy-795.158048
Nuclear repulsion energy295.110153
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 CISD/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 939 866 130.03      
2 A1 628 579 2.96      
3 A1 539 497 36.68      
4 A1 232 214 0.75      
5 A2 464 428 0.00      
6 B1 931 858 177.43      
7 B1 363 335 16.27      
8 B2 847 780 668.28      
9 B2 535 493 5.57      

Unscaled Zero Point Vibrational Energy (zpe) 2739.0 cm-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 2524.8 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 CISD/cc-pVDZ
ABC
0.21485 0.13348 0.10438

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.388
F2 0.000 1.660 0.265
F3 0.000 -1.660 0.265
F4 1.223 0.000 -0.610
F5 -1.223 0.000 -0.610

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.66421.66421.57851.5785
F21.66423.31942.23992.2399
F31.66423.31942.23992.2399
F41.57852.23992.23992.4461
F51.57852.23992.23992.4461

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 171.577 F2 S1 F4 87.339
F2 S1 F5 87.339 F3 S1 F4 87.339
F3 S1 F5 87.339 F4 S1 F5 101.583
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability