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

using model chemistry: CCSD=FULL/cc-pVTZ

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=FULL/cc-pVTZ
 hartrees
Energy at 0K-696.886257
Energy at 298.15K-696.887567
HF Energy-695.869918
Nuclear repulsion energy192.452075
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=FULL/cc-pVTZ
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' 893 847 110.70      
2 A' 615 583 12.60      
3 A' 387 367 15.58      
4 A' 170 161 7.30      
5 A" 760 720 556.08      
6 A" 490 465 1.47      

Unscaled Zero Point Vibrational Energy (zpe) 1657.4 cm-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 1571.4 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=FULL/cc-pVTZ
ABC
0.46058 0.16497 0.12374

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.318 -0.195 0.000
F2 1.201 0.187 0.000
F3 -0.318 0.080 1.630
F4 -0.318 0.080 -1.630

Atom - Atom Distances (Å)
  S1 F2 F3 F4
S11.56641.65261.6526
F21.56642.23052.2305
F31.65262.23053.2593
F41.65262.23053.2593

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 87.682 F2 S1 F4 87.682
F3 S1 F4 160.881
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability