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

using model chemistry: B2PLYP=FULL/3-21G

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/3-21G
 hartrees
Energy at 0K-792.733778
Energy at 298.15K 
HF Energy-792.533904
Nuclear repulsion energy282.464079
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/3-21G
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 792 754 50.49      
2 A1 567 540 0.01      
3 A1 428 408 36.87      
4 A1 132 126 0.67      
5 A2 376 358 0.00      
6 B1 836 796 82.86      
7 B1 294 280 17.43      
8 B2 822 783 293.49      
9 B2 425 405 9.14      

Unscaled Zero Point Vibrational Energy (zpe) 2336.0 cm-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 2223.9 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/3-21G
ABC
0.19210 0.12884 0.09405

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.429
F2 0.000 1.710 0.190
F3 0.000 -1.710 0.190
F4 1.339 0.000 -0.572
F5 -1.339 0.000 -0.572

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.72701.72701.67131.6713
F21.72703.42092.30182.3018
F31.72703.42092.30182.3018
F41.67132.30182.30182.6772
F51.67132.30182.30182.6772

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 164.114 F2 S1 F4 85.254
F2 S1 F5 85.254 F3 S1 F4 85.254
F3 S1 F5 85.254 F4 S1 F5 106.442
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability