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

using model chemistry: CCSD(T)=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CCSD(T)=FULL/TZVP
 hartrees
Energy at 0K-696.716697
Energy at 298.15K-696.717857
HF Energy-695.834826
Nuclear repulsion energy187.628532
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)=FULL/TZVP
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' 825 789        
2 A' 563 539        
3 A' 351 335        
4 A' 173 165        
5 A" 687 657        
6 A" 451 431        

Unscaled Zero Point Vibrational Energy (zpe) 1525.1 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 1458.0 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)=FULL/TZVP
ABC
0.43459 0.15680 0.11787

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.328 -0.196 0.000
F2 1.241 0.122 0.000
F3 -0.328 0.113 1.669
F4 -0.328 0.113 -1.669

Atom - Atom Distances (Å)
  S1 F2 F3 F4
S11.60121.69751.6975
F21.60122.29112.2911
F31.69752.29113.3384
F41.69752.29113.3384

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 87.932 F2 S1 F4 87.932
F3 S1 F4 159.040
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability