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

using model chemistry: QCISD/daug-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 QCISD/daug-cc-pVDZ
 hartrees
Energy at 0K-796.235536
Energy at 298.15K 
HF Energy-795.214742
Nuclear repulsion energy290.495274
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/daug-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 868 868 93.29      
2 A1 572 572 2.29      
3 A1 488 488 22.78      
4 A1 208 208 1.05      
5 A2 424 424 0.00      
6 B1 860 860 159.71      
7 B1 324 324 11.90      
8 B2 762 762 644.37      
9 B2 488 488 0.83      

Unscaled Zero Point Vibrational Energy (zpe) 2496.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2496.2 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/daug-cc-pVDZ
ABC
0.20937 0.12868 0.10117

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.394
F2 0.000 1.690 0.271
F3 0.000 -1.690 0.271
F4 1.236 0.000 -0.622
F5 -1.236 0.000 -0.622

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.69481.69481.60021.6002
F21.69483.38062.27652.2765
F31.69483.38062.27652.2765
F41.60022.27652.27652.4724
F51.60022.27652.27652.4724

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 171.657 F2 S1 F4 87.353
F2 S1 F5 87.353 F3 S1 F4 87.353
F3 S1 F5 87.353 F4 S1 F5 101.163
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability