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

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 C2V 1A1
Energy calculated at QCISD/cc-pVDZ
 hartrees
Energy at 0K-796.079869
Energy at 298.15K 
HF Energy-795.154736
Nuclear repulsion energy291.349143
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 879 844 113.01      
2 A1 600 575 2.59      
3 A1 506 486 29.72      
4 A1 220 211 0.65      
5 A2 436 418 0.00      
6 B1 875 840 156.12      
7 B1 340 326 14.36      
8 B2 823 790 586.76      
9 B2 503 482 4.20      

Unscaled Zero Point Vibrational Energy (zpe) 2590.7 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 2485.6 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
0.20884 0.12982 0.10211

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.392
F2 0.000 1.679 0.278
F3 0.000 -1.679 0.278
F4 1.235 0.000 -0.626
F5 -1.235 0.000 -0.626

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.68281.68281.60071.6007
F21.68283.35792.27212.2721
F31.68283.35792.27212.2721
F41.60072.27212.27212.4705
F51.60072.27212.27212.4705

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 172.249 F2 S1 F4 87.536
F2 S1 F5 87.536 F3 S1 F4 87.536
F3 S1 F5 87.536 F4 S1 F5 101.013
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability