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

using model chemistry: B2PLYP=FULLultrafine/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=FULLultrafine/6-311G**
 hartrees
Energy at 0K-872.383885
Energy at 298.15K 
HF Energy-871.931247
Nuclear repulsion energy406.004240
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=FULLultrafine/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 222.88      
2 A1 725 725 63.38      
3 A1 561 561 5.85      
4 A1 527 527 29.47      
5 A1 157 157 0.00      
6 A2 522 522 0.00      
7 B1 858 858 260.98      
8 B1 521 521 23.48      
9 B1 255 255 0.04      
10 B2 797 797 476.02      
11 B2 596 596 24.90      
12 B2 513 513 0.16      

Unscaled Zero Point Vibrational Energy (zpe) 3693.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3693.2 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=FULLultrafine/6-311G**
ABC
0.13222 0.10525 0.10144

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/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 1.618 -0.096
F4 0.000 -1.618 -0.096
F5 1.325 0.000 -0.731
F6 -1.325 0.000 -0.731

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.42601.63551.63551.58841.5884
O21.42602.32292.32292.65572.6557
F31.63552.32293.23532.18542.1854
F41.63552.32293.23532.18542.1854
F51.58842.65572.18542.18542.6508
F61.58842.65572.18542.18542.6508

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 98.476 O2 S1 F4 98.476
O2 S1 F5 123.442 O2 S1 F6 123.442
F3 S1 F4 163.048 F3 S1 F5 85.341
F3 S1 F6 85.341 F4 S1 F5 85.341
F4 S1 F6 85.341 F5 S1 F6 113.117
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability