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

using model chemistry: MP2/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-311+G(3df,2p)
 hartrees
Energy at 0K-796.573067
Energy at 298.15K 
HF Energy-795.352070
Nuclear repulsion energy298.358367
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 MP2/6-311+G(3df,2p)
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 895 844 110.58 10.69 0.00 0.01
2 A1 559 528 2.81 10.50 0.46 0.63
3 A1 530 500 20.91 2.52 0.12 0.21
4 A1 229 216 0.81 0.33 0.64 0.78
5 A2 461 435 0.00 0.91 0.75 0.86
6 B1 868 819 178.29 3.64 0.75 0.86
7 B1 355 335 9.32 0.07 0.75 0.86
8 B2 737 696 655.45 1.02 0.75 0.86
9 B2 530 500 0.06 0.45 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2582.0 cm-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 2435.9 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 MP2/6-311+G(3df,2p)
ABC
0.22113 0.13523 0.10653

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.376
F2 0.000 1.649 0.272
F3 0.000 -1.649 0.272
F4 1.202 0.000 -0.607
F5 -1.202 0.000 -0.607

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.65241.65241.55301.5530
F21.65243.29822.22192.2219
F31.65243.29822.22192.2219
F41.55302.22192.22192.4042
F51.55302.22192.22192.4042

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 172.758 F2 S1 F4 87.709
F2 S1 F5 87.709 F3 S1 F4 87.709
F3 S1 F5 87.709 F4 S1 F5 101.444
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability