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

using model chemistry: QCISD/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 QCISD/3-21G*
 hartrees
Energy at 0K-791.825231
Energy at 298.15K 
HF Energy-791.205520
Nuclear repulsion energy296.564545
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 QCISD/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 932 896 106.71      
2 A1 649 624 1.55      
3 A1 534 514 39.02      
4 A1 221 212 0.36      
5 A2 465 447 0.00      
6 B1 940 903 122.03      
7 B1 358 344 16.05      
8 B2 908 873 468.95      
9 B2 537 516 13.80      

Unscaled Zero Point Vibrational Energy (zpe) 2771.9 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 2664.1 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 QCISD/3-21G*
ABC
0.21438 0.13588 0.10610

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.393
F2 0.000 1.640 0.264
F3 0.000 -1.640 0.264
F4 1.222 0.000 -0.614
F5 -1.222 0.000 -0.614

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.64481.64481.58341.5834
F21.64483.27942.22532.2253
F31.64483.27942.22532.2253
F41.58342.22532.22532.4437
F51.58342.22532.22532.4437

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 170.986 F2 S1 F4 87.135
F2 S1 F5 87.135 F3 S1 F4 87.135
F3 S1 F5 87.135 F4 S1 F5 101.003
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability