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: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-791.558766
Energy at 298.15K 
HF Energy-790.967647
Nuclear repulsion energy282.236056
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 MP4/3-21G
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 782 759        
2 A1 566 549        
3 A1 438 424        
4 A1 132 128        
5 A2 387 376        
6 B1 836 811        
7 B1 303 293        
8 B2 820 796        
9 B2 435 421        

Unscaled Zero Point Vibrational Energy (zpe) 2349.5 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 2278.6 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 MP4/3-21G
ABC
0.19190 0.12870 0.09382

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.429
F2 0.000 1.712 0.188
F3 0.000 -1.712 0.188
F4 1.340 0.000 -0.570
F5 -1.340 0.000 -0.570

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.72931.72931.67191.6719
F21.72933.42472.30292.3029
F31.72933.42472.30292.3029
F41.67192.30292.30292.6810
F51.67192.30292.30292.6810

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 163.955 F2 S1 F4 85.216
F2 S1 F5 85.216 F3 S1 F4 85.216
F3 S1 F5 85.216 F4 S1 F5 106.598
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability