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

using model chemistry: QCISD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/6-31+G**
 hartrees
Energy at 0K-871.039672
Energy at 298.15K-871.043168
HF Energy-869.972044
Nuclear repulsion energy406.263799
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 QCISD/6-31+G**
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 1345 1272 230.88      
2 A1 773 731 57.10      
3 A1 600 567 2.69      
4 A1 538 509 33.20      
5 A1 175 165 0.00      
6 A2 526 497 0.00      
7 B1 911 861 256.87      
8 B1 530 501 25.96      
9 B1 258 244 0.06      
10 B2 852 805 508.70      
11 B2 601 568 38.82      
12 B2 518 490 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 3812.5 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 3604.3 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 QCISD/6-31+G**
ABC
0.13243 0.10466 0.10239

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.143
O2 0.000 0.000 1.579
F3 0.000 1.616 -0.085
F4 0.000 -1.616 -0.085
F5 1.312 0.000 -0.744
F6 -1.312 0.000 -0.744

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.43621.63191.63191.58431.5843
O21.43622.31982.31982.66872.6687
F31.63192.31983.23182.18362.1836
F41.63192.31983.23182.18362.1836
F51.58432.66872.18362.18362.6246
F61.58432.66872.18362.18362.6246

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 98.042 O2 S1 F4 98.042
O2 S1 F5 124.072 O2 S1 F6 124.072
F3 S1 F4 163.917 F3 S1 F5 85.505
F3 S1 F6 85.505 F4 S1 F5 85.505
F4 S1 F6 85.505 F5 S1 F6 111.855
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability