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 SOF4 (Sulfur tetrafluoride oxide)

using model chemistry: CCSD(T)=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(T)=FULL/cc-pVDZ
 hartrees
Energy at 0K-871.119645
Energy at 298.15K-871.123090
HF Energy-869.964941
Nuclear repulsion energy402.678853
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(T)=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 1329 1280        
2 A1 752 725        
3 A1 613 590        
4 A1 527 508        
5 A1 184 177        
6 A2 502 484        
7 B1 901 868        
8 B1 512 493        
9 B1 229 221        
10 B2 884 852        
11 B2 589 568        
12 B2 514 495        

Unscaled Zero Point Vibrational Energy (zpe) 3768.7 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 3630.0 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(T)=FULL/cc-pVDZ
ABC
0.13017 0.10180 0.10164

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.148
O2 0.000 0.000 1.596
F3 0.000 1.630 -0.062
F4 0.000 -1.630 -0.062
F5 1.307 0.000 -0.779
F6 -1.307 0.000 -0.779

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.44851.64371.64371.60191.6019
O21.44852.32572.32572.71072.7107
F31.64372.32573.26042.20862.2086
F41.64372.32573.26042.20862.2086
F51.60192.71072.20862.20862.6134
F61.60192.71072.20862.20862.6134

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 97.348 O2 S1 F4 97.348
O2 S1 F5 125.339 O2 S1 F6 125.339
F3 S1 F4 165.303 F3 S1 F5 85.757
F3 S1 F6 85.757 F4 S1 F5 85.757
F4 S1 F6 85.757 F5 S1 F6 109.323
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability