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

using model chemistry: CCD/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 CCD/cc-pVDZ
 hartrees
Energy at 0K-796.068178
Energy at 298.15K 
HF Energy-795.155979
Nuclear repulsion energy292.488824
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 CCD/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 898 859 117.80      
2 A1 610 583 2.99      
3 A1 518 496 32.11      
4 A1 224 214 0.69      
5 A2 445 426 0.00      
6 B1 889 851 160.87      
7 B1 349 334 15.28      
8 B2 838 802 612.11      
9 B2 514 491 4.83      

Unscaled Zero Point Vibrational Energy (zpe) 2642.0 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 2527.6 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 CCD/cc-pVDZ
ABC
0.21045 0.13101 0.10281

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.390
F2 0.000 1.672 0.274
F3 0.000 -1.672 0.274
F4 1.232 0.000 -0.621
F5 -1.232 0.000 -0.621

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.67641.67641.59441.5944
F21.67643.34482.26232.2623
F31.67643.34482.26232.2623
F41.59442.26232.26232.4647
F51.59442.26232.26232.4647

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 172.074 F2 S1 F4 87.487
F2 S1 F5 87.487 F3 S1 F4 87.487
F3 S1 F5 87.487 F4 S1 F5 101.230
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability