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

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/6-31+G**
 hartrees
Energy at 0K-872.179789
Energy at 298.15K-872.183138
HF Energy-871.814370
Nuclear repulsion energy404.367638
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/6-31+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 1329 1264 219.54      
2 A1 735 699 61.60      
3 A1 573 545 3.00      
4 A1 520 495 27.74      
5 A1 158 150 0.01      
6 A2 512 487 0.00      
7 B1 870 828 262.20      
8 B1 514 488 20.23      
9 B1 251 239 0.02      
10 B2 813 773 503.90      
11 B2 583 554 27.37      
12 B2 502 478 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 3679.8 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 3499.5 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/6-31+G**
ABC
0.13099 0.10413 0.10109

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31+G**

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 1.584
F3 0.000 1.622 -0.092
F4 0.000 -1.622 -0.092
F5 1.326 0.000 -0.740
F6 -1.326 0.000 -0.740

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.43871.63931.63931.59411.5941
O21.43872.33232.33232.67562.6756
F31.63932.33233.24422.19292.1929
F41.63932.33233.24422.19292.1929
F51.59412.67562.19292.19292.6513
F61.59412.67562.19292.19292.6513

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 98.313 O2 S1 F4 98.313
O2 S1 F5 123.737 O2 S1 F6 123.737
F3 S1 F4 163.373 F3 S1 F5 85.394
F3 S1 F6 85.394 F4 S1 F5 85.394
F4 S1 F6 85.394 F5 S1 F6 112.526
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability