return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP3/6-311+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 MP3/6-311+G(3df,2p)
 hartrees
Energy at 0K-796.558593
Energy at 298.15K 
HF Energy-795.355184
Nuclear repulsion energy301.454207
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 MP3/6-311+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 932 932 114.72      
2 A1 590 590 4.46      
3 A1 557 557 24.19      
4 A1 238 238 0.70      
5 A2 485 485 0.00      
6 B1 910 910 174.43      
7 B1 379 379 11.10      
8 B2 772 772 669.13      
9 B2 559 559 1.63      

Unscaled Zero Point Vibrational Energy (zpe) 2710.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2710.4 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 MP3/6-311+G(3df,2p)
ABC
0.22546 0.13867 0.10869

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.377
F2 0.000 1.630 0.261
F3 0.000 -1.630 0.261
F4 1.194 0.000 -0.596
F5 -1.194 0.000 -0.596

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.63411.63411.54011.5401
F21.63413.25992.19452.1945
F31.63413.25992.19452.1945
F41.54012.19452.19452.3875
F51.54012.19452.19452.3875

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 171.831 F2 S1 F4 87.421
F2 S1 F5 87.421 F3 S1 F4 87.421
F3 S1 F5 87.421 F4 S1 F5 101.632
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability