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

using model chemistry: CCSD/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 CCSD/cc-pVDZ
 hartrees
Energy at 0K-796.076179
Energy at 298.15K 
HF Energy-795.155285
Nuclear repulsion energy291.825661
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/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 888 841 113.83      
2 A1 604 572 2.82      
3 A1 511 484 30.82      
4 A1 221 209 0.68      
5 A2 440 417 0.00      
6 B1 881 835 157.00      
7 B1 344 326 14.76      
8 B2 829 786 601.06      
9 B2 507 481 4.52      

Unscaled Zero Point Vibrational Energy (zpe) 2613.1 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 2475.4 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/cc-pVDZ
ABC
0.20947 0.13037 0.10238

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.391
F2 0.000 1.676 0.276
F3 0.000 -1.676 0.276
F4 1.235 0.000 -0.624
F5 -1.235 0.000 -0.624

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.68001.68001.59821.5982
F21.68003.35222.26782.2678
F31.68003.35222.26782.2678
F41.59822.26782.26782.4693
F51.59822.26782.26782.4693

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 172.140 F2 S1 F4 87.506
F2 S1 F5 87.506 F3 S1 F4 87.506
F3 S1 F5 87.506 F4 S1 F5 101.164
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability