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

using model chemistry: CCSD(T)/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-796.255473
Energy at 298.15K 
HF Energy-795.210131
Nuclear repulsion energy288.998275
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 CCSD(T)/aug-cc-pVDZ
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 851 819        
2 A1 564 543        
3 A1 476 458        
4 A1 203 196        
5 A2 414 398        
6 B1 840 809        
7 B1 318 306        
8 B2 761 732        
9 B2 476 458        

Unscaled Zero Point Vibrational Energy (zpe) 2451.4 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 2359.5 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 CCSD(T)/aug-cc-pVDZ
ABC
0.20690 0.12735 0.10020

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.395
F2 0.000 1.698 0.275
F3 0.000 -1.698 0.275
F4 1.243 0.000 -0.627
F5 -1.243 0.000 -0.627

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.70241.70241.60901.6090
F21.70243.39632.28952.2895
F31.70243.39632.28952.2895
F41.60902.28952.28952.4853
F51.60902.28952.28952.4853

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 171.919 F2 S1 F4 87.434
F2 S1 F5 87.434 F3 S1 F4 87.434
F3 S1 F5 87.434 F4 S1 F5 101.118
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability