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All results from a given calculation for SF4 (Sulfur tetrafluoride)

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CBS-Q
 hartrees
Energy at 0K-796.735264
Energy at 298.15K-796.729606
HF Energy-795.106678
Nuclear repulsion energy300.954621
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 A1 985 985 153.14 9.39 0.00 0.00
2 A1 645 645 3.16 9.54 0.48 0.65
3 A1 580 580 48.19 1.14 0.50 0.67
4 A1 241 241 0.96 0.22 0.72 0.84
5 A2 509 509 0.00 0.97 0.75 0.86
6 B1 978 978 191.91 4.38 0.75 0.86
7 B1 395 395 19.83 0.13 0.75 0.86
8 B2 852 852 724.13 1.36 0.75 0.86
9 B2 582 582 7.39 0.60 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2883.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2883.3 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
0.21257 0.13324 0.10360

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.383
F2 0.000 1.630 0.244
F3 0.000 -1.630 0.244
F4 1.205 0.000 -0.585
F5 -1.205 0.000 -0.585

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.63591.63591.54611.5461
F21.63593.25982.19002.1900
F31.63593.25982.19002.1900
F41.54612.19002.19002.4109
F51.54612.19002.19002.4109

picture of Sulfur tetrafluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 S1 F3 170.212 F2 S1 F4 86.938
F2 S1 F5 86.938 F3 S1 F4 86.938
F3 S1 F5 86.938 F4 S1 F5 102.460
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability