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All results from a given calculation for SF5 (Sulfur pentafluoride)

using model chemistry: QCISD/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C4V 2A1
Energy calculated at QCISD/cc-pVDZ
 hartrees
Energy at 0K-895.645358
Energy at 298.15K-895.648648
HF Energy-894.533480
Nuclear repulsion energy407.329751
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 QCISD/cc-pVDZ
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 901 864 157.19      
2 A1 646 620 6.10      
3 A1 531 510 39.56      
4 B1 436 418 0.00      
5 B2 623 598 0.00      
6 B2 231 222 0.00      
7 E 884 848 434.46      
7 E 884 848 434.46      
8 E 495 475 6.78      
8 E 495 475 6.78      
9 E 341 328 0.18      
9 E 341 328 0.18      

Unscaled Zero Point Vibrational Energy (zpe) 3404.7 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 3266.5 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 QCISD/cc-pVDZ
ABC
0.11623 0.11623 0.08224

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.208
F2 0.000 0.000 -1.382
F3 0.000 1.642 0.253
F4 -1.642 0.000 0.253
F5 0.000 -1.642 0.253
F6 1.642 0.000 0.253

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6
S11.59021.64301.64301.64301.6430
F21.59022.31772.31772.31772.3177
F31.64302.31772.32273.28482.3227
F41.64302.31772.32272.32273.2848
F51.64302.31773.28482.32272.3227
F61.64302.31772.32273.28482.3227

picture of Sulfur pentafluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 S1 F3 91.574 F2 S1 F4 91.574
F2 S1 F5 91.574 F2 S1 F6 91.574
F3 S1 F4 89.957 F3 S1 F5 176.853
F3 S1 F6 89.957 F4 S1 F5 89.957
F4 S1 F6 176.853 F5 S1 F6 89.957
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability