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

using model chemistry: CISD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CISD/3-21G*
 hartrees
Energy at 0K-692.713791
Energy at 298.15K-692.715237
HF Energy-692.275944
Nuclear repulsion energy191.732490
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 CISD/3-21G*
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' 919 858 79.57      
2 A' 676 631 14.62      
3 A' 388 363 22.90      
4 A' 236 221 11.32      
5 A" 853 797 331.35      
6 A" 471 440 7.64      

Unscaled Zero Point Vibrational Energy (zpe) 1771.1 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 1655.0 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 CISD/3-21G*
ABC
0.42629 0.16822 0.12538

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.329 -0.222 0.000
F2 1.241 0.057 0.000
F3 -0.329 0.169 1.602
F4 -0.329 0.169 -1.602

Atom - Atom Distances (Å)
  S1 F2 F3 F4
S11.59451.64941.6494
F21.59452.24602.2460
F31.64942.24603.2047
F41.64942.24603.2047

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 87.619 F2 S1 F4 87.619
F3 S1 F4 152.563
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability