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

using model chemistry: CCSD(T)/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD(T)/cc-pV(T+d)Z
 hartrees
Energy at 0K-796.627511
Energy at 298.15K 
HF Energy-795.373858
Nuclear repulsion energy299.481865
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 CCSD(T)/cc-pV(T+d)Z
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 910 878        
2 A1 580 560        
3 A1 542 523        
4 A1 232 224        
5 A2 474 457        
6 B1 886 855        
7 B1 364 351        
8 B2 775 748        
9 B2 545 526        

Unscaled Zero Point Vibrational Energy (zpe) 2653.7 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 2560.8 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 CCSD(T)/cc-pV(T+d)Z
ABC
0.22183 0.13667 0.10757

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.377
F2 0.000 1.639 0.271
F3 0.000 -1.639 0.271
F4 1.200 0.000 -0.606
F5 -1.200 0.000 -0.606

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.64221.64221.55151.5515
F21.64223.27742.21232.2123
F31.64223.27742.21232.2123
F41.55152.21232.21232.3993
F51.55152.21232.21232.3993

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 172.552 F2 S1 F4 87.639
F2 S1 F5 87.639 F3 S1 F4 87.639
F3 S1 F5 87.639 F4 S1 F5 101.286
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability