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

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CBS-Q
 hartrees
Energy at 0K-696.944418
Energy at 298.15K-696.939191
HF Energy-695.670552
Nuclear repulsion energy193.180260
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 CBS-Q
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' 945 945 128.62      
2 A' 662 662 21.01      
3 A' 408 408 29.26      
4 A' 230 230 14.13      
5 A" 790 790 561.75      
6 A" 505 505 4.36      

Unscaled Zero Point Vibrational Energy (zpe) 1770.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1770.0 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 CBS-Q
ABC
0.43078 0.16129 0.12044

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.322 -0.210 0.000
F2 1.215 0.079 0.000
F3 -0.322 0.147 1.606
F4 -0.322 0.147 -1.606

Atom - Atom Distances (Å)
  S1 F2 F3 F4
S11.56381.64481.6448
F21.56382.22372.2237
F31.64482.22373.2114
F41.64482.22373.2114

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 87.708 F2 S1 F4 87.708
F3 S1 F4 154.973
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability