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All results from a given calculation for SOF4 (Sulfur tetrafluoride oxide)

using model chemistry: CCSD=FULL/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=FULL/cc-pVDZ
 hartrees
Energy at 0K-871.092092
Energy at 298.15K-871.095637
HF Energy-869.967742
Nuclear repulsion energy404.782069
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/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 1356 1356 232.75      
2 A1 781 781 52.75      
3 A1 629 629 2.53      
4 A1 540 540 37.93      
5 A1 192 192 0.15      
6 A2 514 514 0.00      
7 B1 926 926 244.73      
8 B1 526 526 30.13      
9 B1 237 237 0.60      
10 B2 907 907 464.47      
11 B2 605 605 44.90      
12 B2 526 526 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 3868.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3868.1 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/cc-pVDZ
ABC
0.13160 0.10283 0.10269

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.146
O2 0.000 0.000 1.588
F3 0.000 1.622 -0.061
F4 0.000 -1.622 -0.061
F5 1.299 0.000 -0.775
F6 -1.299 0.000 -0.775

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.44181.63541.63541.59271.5927
O21.44182.31292.31292.69652.6965
F31.63542.31293.24462.19782.1978
F41.63542.31293.24462.19782.1978
F51.59272.69652.19782.19782.5988
F61.59272.69652.19782.19782.5988

picture of Sulfur tetrafluoride oxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 S1 F3 97.263 O2 S1 F4 97.263
O2 S1 F5 125.328 O2 S1 F6 125.328
F3 S1 F4 165.474 F3 S1 F5 85.808
F3 S1 F6 85.808 F4 S1 F5 85.808
F4 S1 F6 85.808 F5 S1 F6 109.345
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability