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

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 CS 2A'
Energy calculated at CCSD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-696.576150
Energy at 298.15K-696.577231
HF Energy-695.759258
Nuclear repulsion energy185.177204
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 A' 828 797        
2 A' 577 555        
3 A' 326 313        
4 A' 140 135        
5 A" 722 695        
6 A" 420 404        

Unscaled Zero Point Vibrational Energy (zpe) 1506.0 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 1449.6 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
0.43054 0.15219 0.11419

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.329 -0.197 0.000
F2 1.241 0.223 0.000
F3 -0.329 0.064 1.699
F4 -0.329 0.064 -1.699

Atom - Atom Distances (Å)
  S1 F2 F3 F4
S11.62491.71851.7185
F21.62492.31822.3182
F31.71852.31823.3970
F41.71852.31823.3970

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 87.745 F2 S1 F4 87.745
F3 S1 F4 162.503
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability