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: CCSD=FULL/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CCSD=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-696.930118
Energy at 298.15K-696.931409
HF Energy-695.878358
Nuclear repulsion energy192.276658
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=FULL/aug-cc-pVTZ
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' 892 849 107.51      
2 A' 606 576 12.54      
3 A' 386 367 14.80      
4 A' 169 161 7.32      
5 A" 736 700 590.52      
6 A" 489 465 1.30      

Unscaled Zero Point Vibrational Energy (zpe) 1638.4 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 1558.1 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 CCSD=FULL/aug-cc-pVTZ
ABC
0.46304 0.16423 0.12348

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.316 -0.202 0.000
F2 1.193 0.214 0.000
F3 -0.316 0.073 1.633
F4 -0.316 0.073 -1.633

Atom - Atom Distances (Å)
  S1 F2 F3 F4
S11.56551.65641.6564
F21.56552.22842.2284
F31.65642.22843.2669
F41.65642.22843.2669

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 87.477 F2 S1 F4 87.477
F3 S1 F4 160.918
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability