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

using model chemistry: MP4/cc-pV(T+d)Z

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/cc-pV(T+d)Z
 hartrees
Energy at 0K-796.639528
Energy at 298.15K 
HF Energy-795.371971
Nuclear repulsion energy297.991093
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/cc-pV(T+d)Z
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 887 887        
2 A1 565 565        
3 A1 528 528        
4 A1 227 227        
5 A2 462 462        
6 B1 865 865        
7 B1 352 352        
8 B2 760 760        
9 B2 531 531        

Unscaled Zero Point Vibrational Energy (zpe) 2588.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2588.0 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/cc-pV(T+d)Z
ABC
0.21980 0.13498 0.10659

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.378
F2 0.000 1.648 0.276
F3 0.000 -1.648 0.276
F4 1.203 0.000 -0.612
F5 -1.203 0.000 -0.612

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.65091.65091.55831.5583
F21.65093.29562.22532.2253
F31.65093.29562.22532.2253
F41.55832.22532.22532.4058
F51.55832.22532.22532.4058

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 172.920 F2 S1 F4 87.751
F2 S1 F5 87.751 F3 S1 F4 87.751
F3 S1 F5 87.751 F4 S1 F5 101.060
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability