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All results from a given calculation for SF3 (Sulfur trifluoride)

using model chemistry: QCISD/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at QCISD/cc-pCVTZ
 hartrees
Energy at 0K-696.843036
Energy at 298.15K-696.844322
HF Energy-695.879499
Nuclear repulsion energy192.794763
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/cc-pCVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 886 886 110.22      
2 A' 602 602 10.94      
3 A' 389 389 14.46      
4 A' 156 156 6.30      
5 A" 749 749 539.35      
6 A" 493 493 1.35      

Unscaled Zero Point Vibrational Energy (zpe) 1637.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1637.8 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/cc-pCVTZ
ABC
0.46559 0.16524 0.12383

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.315 -0.192 0.000
F2 1.192 0.224 0.000
F3 -0.315 0.058 1.630
F4 -0.315 0.058 -1.630

Atom - Atom Distances (Å)
  S1 F2 F3 F4
S11.56371.64921.6492
F21.56372.22652.2265
F31.64922.22653.2603
F41.64922.22653.2603

picture of Sulfur trifluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 S1 F3 87.691 F2 S1 F4 87.691
F3 S1 F4 162.575
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability