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

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CISD/cc-pV(T+d)Z
 hartrees
Energy at 0K-696.698208
Energy at 298.15K-696.699634
HF Energy-695.880760
Nuclear repulsion energy195.418982
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 CISD/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 A' 942 942 126.59      
2 A' 637 637 15.52      
3 A' 415 415 17.40      
4 A' 192 192 6.80      
5 A" 781 781 614.65      
6 A" 523 523 2.42      

Unscaled Zero Point Vibrational Energy (zpe) 1744.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1744.5 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 CISD/cc-pV(T+d)Z
ABC
0.47275 0.17037 0.12781

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.314 -0.195 0.000
F2 1.186 0.173 0.000
F3 -0.314 0.087 1.603
F4 -0.314 0.087 -1.603

Atom - Atom Distances (Å)
  S1 F2 F3 F4
S11.54381.62731.6273
F21.54382.19632.1963
F31.62732.19633.2053
F41.62732.19633.2053

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 87.632 F2 S1 F4 87.632
F3 S1 F4 160.030
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability