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

using model chemistry: QCISD(T)/Def2TZVPP

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(T)/Def2TZVPP
 hartrees
Energy at 0K-796.642344
Energy at 298.15K 
HF Energy-795.391800
Nuclear repulsion energy298.983971
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(T)/Def2TZVPP
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 906 906        
2 A1 570 570        
3 A1 538 538        
4 A1 232 232        
5 A2 471 471        
6 B1 885 885        
7 B1 359 359        
8 B2 753 753        
9 B2 541 541        

Unscaled Zero Point Vibrational Energy (zpe) 2627.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2627.7 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(T)/Def2TZVPP
ABC
0.22178 0.13586 0.10721

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.379
F2 0.000 1.644 0.272
F3 0.000 -1.644 0.272
F4 1.199 0.000 -0.608
F5 -1.199 0.000 -0.608

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.64721.64721.55241.5524
F21.64723.28732.21632.2163
F31.64723.28732.21632.2163
F41.55242.21632.21632.3972
F51.55242.21632.21632.3972

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 172.547 F2 S1 F4 87.633
F2 S1 F5 87.633 F3 S1 F4 87.633
F3 S1 F5 87.633 F4 S1 F5 101.086
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability