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

using model chemistry: MP4/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 MP4/STO-3G
 hartrees
Energy at 0K-785.231519
Energy at 298.15K 
HF Energy-785.037162
Nuclear repulsion energy272.625155
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 MP4/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 630 630        
2 A1 353 353        
3 B1 372 372        
4 B2 548 548        
5 B2 136 136        
6 E 711 711        
7 E 711 711        
8 E 361 361        
9 E 361 361        

Unscaled Zero Point Vibrational Energy (zpe) 2090.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2090.1 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 MP4/STO-3G
ABC
0.15066 0.15066 0.08214

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/STO-3G

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.445
F2 0.000 1.643 -0.198
F3 0.000 -1.643 -0.198
F4 1.643 0.000 -0.198
F5 -1.643 0.000 -0.198

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.76431.76431.76431.7643
F21.76433.28672.32402.3240
F31.76433.28672.32402.3240
F41.76432.32402.32403.2867
F51.76432.32402.32403.2867

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 137.313 F2 S1 F4 82.388
F2 S1 F5 82.388 F3 S1 F4 82.388
F3 S1 F5 82.388 F4 S1 F5 137.313
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability