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: MP2=FULL/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP2=FULL/6-31G**
 hartrees
Energy at 0K-696.372378
Energy at 298.15K-696.373700
HF Energy-695.693917
Nuclear repulsion energy189.598172
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 MP2=FULL/6-31G**
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' 877 819 98.04      
2 A' 636 595 15.63      
3 A' 364 340 16.16      
4 A' 202 189 9.24      
5 A" 815 762 458.01      
6 A" 460 430 3.03      

Unscaled Zero Point Vibrational Energy (zpe) 1677.3 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 1567.3 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 MP2=FULL/6-31G**
ABC
0.43224 0.16218 0.12115

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.329 -0.205 0.000
F2 1.241 0.110 0.000
F3 -0.329 0.127 1.639
F4 -0.329 0.127 -1.639

Atom - Atom Distances (Å)
  S1 F2 F3 F4
S11.60091.67211.6721
F21.60092.26932.2693
F31.67212.26933.2775
F41.67212.26933.2775

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 87.764 F2 S1 F4 87.764
F3 S1 F4 157.086
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability