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

using model chemistry: CCSD=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=FULL/TZVP
 hartrees
Energy at 0K-696.691205
Energy at 298.15K-696.692442
HF Energy-695.836565
Nuclear repulsion energy188.932949
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/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' 853 809 113.65      
2 A' 584 553 16.35      
3 A' 365 346 20.60      
4 A' 187 177 12.17      
5 A" 701 665 563.63      
6 A" 466 441 0.73      

Unscaled Zero Point Vibrational Energy (zpe) 1577.9 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 1495.0 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=FULL/TZVP
ABC
0.43747 0.15940 0.11986

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.327 -0.201 0.000
F2 1.235 0.108 0.000
F3 -0.327 0.125 1.654
F4 -0.327 0.125 -1.654

Atom - Atom Distances (Å)
  S1 F2 F3 F4
S11.59181.68561.6856
F21.59182.27472.2747
F31.68562.27473.3078
F41.68562.27473.3078

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 87.855 F2 S1 F4 87.855
F3 S1 F4 157.737
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability