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: B2PLYP=FULL/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULL/6-311G*
 hartrees
Energy at 0K-872.383896
Energy at 298.15K-872.387264
HF Energy-871.931260
Nuclear repulsion energy406.007274
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 B2PLYP=FULL/6-311G*
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 222.84      
2 A1 725 725 63.45      
3 A1 561 561 5.82      
4 A1 527 527 29.49      
5 A1 157 157 0.00      
6 A2 522 522 0.00      
7 B1 857 857 261.08      
8 B1 521 521 23.43      
9 B1 255 255 0.04      
10 B2 797 797 475.90      
11 B2 596 596 24.97      
12 B2 513 513 0.16      

Unscaled Zero Point Vibrational Energy (zpe) 3693.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3693.6 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 B2PLYP=FULL/6-311G*
ABC
0.13221 0.10527 0.10144

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.145
O2 0.000 0.000 1.571
F3 0.000 1.617 -0.096
F4 0.000 -1.617 -0.096
F5 1.326 0.000 -0.730
F6 -1.326 0.000 -0.730

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.42601.63531.63531.58851.5885
O21.42602.32282.32282.65572.6557
F31.63532.32283.23502.18542.1854
F41.63532.32283.23502.18542.1854
F51.58852.65572.18542.18542.6514
F61.58852.65572.18542.18542.6514

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 98.475 O2 S1 F4 98.475
O2 S1 F5 123.430 O2 S1 F6 123.430
F3 S1 F4 163.049 F3 S1 F5 85.343
F3 S1 F6 85.343 F4 S1 F5 85.343
F4 S1 F6 85.343 F5 S1 F6 113.140
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability