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

using model chemistry: MP2=FULL/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 MP2=FULL/cc-pVDZ
 hartrees
Energy at 0K-796.084841
Energy at 298.15K 
HF Energy-795.154256
Nuclear repulsion energy290.898043
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 MP2=FULL/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 876 833 117.73      
2 A1 593 564 3.25      
3 A1 501 477 27.20      
4 A1 214 204 0.65      
5 A2 433 411 0.00      
6 B1 863 820 169.07      
7 B1 333 316 13.01      
8 B2 825 784 583.97      
9 B2 499 474 3.82      

Unscaled Zero Point Vibrational Energy (zpe) 2568.3 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 2440.9 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 MP2=FULL/cc-pVDZ
ABC
0.20775 0.12951 0.10170

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.388
F2 0.000 1.681 0.282
F3 0.000 -1.681 0.282
F4 1.239 0.000 -0.627
F5 -1.239 0.000 -0.627

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.68451.68451.60231.6023
F21.68453.36232.27782.2778
F31.68453.36232.27782.2778
F41.60232.27782.27782.4789
F51.60232.27782.27782.4789

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 172.730 F2 S1 F4 87.697
F2 S1 F5 87.697 F3 S1 F4 87.697
F3 S1 F5 87.697 F4 S1 F5 101.344
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability