return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for SF3 (Sulfur trifluoride)

using model chemistry: ROMP2/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at ROMP2/cc-pVDZ
 hartrees
Energy at 0K-696.422588
Energy at 298.15K-696.423787
HF Energy-695.708906
Nuclear repulsion energy186.605413
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 ROMP2/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 A' 838 838        
2 A' 607 607        
3 A' 341 341        
4 A' 175 175        
5 A" 768 768        
6 A" 431 431        

Unscaled Zero Point Vibrational Energy (zpe) 1580.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1580.1 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 ROMP2/cc-pVDZ
ABC
0.41996 0.15670 0.11685

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.335 -0.186 0.000
F2 1.266 0.071 0.000
F3 -0.335 0.130 1.669
F4 -0.335 0.130 -1.669

Atom - Atom Distances (Å)
  S1 F2 F3 F4
S11.62161.69871.6987
F21.62162.31352.3135
F31.69872.31353.3381
F41.69872.31353.3381

picture of Sulfur trifluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 S1 F3 88.308 F2 S1 F4 88.308
F3 S1 F4 158.563
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability