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

using model chemistry: QCISD/aug-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 QCISD/aug-cc-pVDZ
 hartrees
Energy at 0K-796.228736
Energy at 298.15K 
HF Energy-795.211883
Nuclear repulsion energy290.180617
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/aug-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 869 842 95.68      
2 A1 573 555 2.29      
3 A1 487 472 22.65      
4 A1 209 202 1.02      
5 A2 422 409 0.00      
6 B1 861 834 161.61      
7 B1 326 316 11.85      
8 B2 764 740 651.53      
9 B2 486 471 0.81      

Unscaled Zero Point Vibrational Energy (zpe) 2498.0 cm-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 2419.8 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/aug-cc-pVDZ
ABC
0.20896 0.12836 0.10096

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.395
F2 0.000 1.692 0.272
F3 0.000 -1.692 0.272
F4 1.237 0.000 -0.623
F5 -1.237 0.000 -0.623

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.69681.69681.60181.6018
F21.69683.38462.27912.2791
F31.69683.38462.27912.2791
F41.60182.27912.27912.4745
F51.60182.27912.27912.4745

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 171.683 F2 S1 F4 87.360
F2 S1 F5 87.360 F3 S1 F4 87.360
F3 S1 F5 87.360 F4 S1 F5 101.140
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability