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

using model chemistry: QCISD(T)/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)/TZVP
 hartrees
Energy at 0K-796.341405
Energy at 298.15K 
HF Energy-795.313362
Nuclear repulsion energy292.704831
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 QCISD(T)/TZVP
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 857 826        
2 A1 544 524        
3 A1 501 483        
4 A1 214 206        
5 A2 446 429        
6 B1 841 810        
7 B1 337 324        
8 B2 730 703        
9 B2 510 491        

Unscaled Zero Point Vibrational Energy (zpe) 2489.4 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 2397.8 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 QCISD(T)/TZVP
ABC
0.21332 0.12998 0.10276

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.389
F2 0.000 1.681 0.275
F3 0.000 -1.681 0.275
F4 1.222 0.000 -0.620
F5 -1.222 0.000 -0.620

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.68481.68481.58481.5848
F21.68483.36192.26252.2625
F31.68483.36192.26252.2625
F41.58482.26252.26252.4430
F51.58482.26252.26252.4430

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 172.204 F2 S1 F4 87.518
F2 S1 F5 87.518 F3 S1 F4 87.518
F3 S1 F5 87.518 F4 S1 F5 100.849
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability