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

using model chemistry: MP2/aug-cc-pVQZ

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/aug-cc-pVQZ
 hartrees
Energy at 0K-796.755604
Energy at 298.15K 
HF Energy-795.410711
Nuclear repulsion energy298.350187
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/aug-cc-pVQZ
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 901 856 107.55 12.00 0.00 0.01
2 A1 560 532 2.65 11.15 0.40 0.57
3 A1 529 503 21.29 2.55 0.11 0.20
4 A1 225 214 0.92 0.33 0.60 0.75
5 A2 465 442 0.00 0.85 0.75 0.86
6 B1 874 830 175.17 3.50 0.75 0.86
7 B1 351 333 9.99 0.05 0.75 0.86
8 B2 734 697 647.83 0.95 0.75 0.86
9 B2 533 506 0.08 0.42 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2586.5 cm-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 2456.4 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/aug-cc-pVQZ
ABC
0.22171 0.13531 0.10634

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.378
F2 0.000 1.651 0.266
F3 0.000 -1.651 0.266
F4 1.203 0.000 -0.602
F5 -1.203 0.000 -0.602

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.65461.65461.55211.5521
F21.65463.30152.21952.2195
F31.65463.30152.21952.2195
F41.55212.21952.21952.4059
F51.55212.21952.21952.4059

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 172.211 F2 S1 F4 87.540
F2 S1 F5 87.540 F3 S1 F4 87.540
F3 S1 F5 87.540 F4 S1 F5 101.617
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability