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

using model chemistry: B2PLYP=FULLultrafine/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-872.308807
Energy at 298.15K 
HF Energy-871.863520
Nuclear repulsion energy413.457944
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/6-31G(2df,p)
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 1381 1381 195.30      
2 A1 782 782 46.43      
3 A1 603 603 3.63      
4 A1 560 560 22.64      
5 A1 178 178 0.00      
6 A2 551 551 0.00      
7 B1 919 919 216.98      
8 B1 554 554 18.43      
9 B1 262 262 0.25      
10 B2 852 852 405.61      
11 B2 628 628 26.18      
12 B2 545 545 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 3907.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3907.0 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 B2PLYP=FULLultrafine/6-31G(2df,p)
ABC
0.13701 0.10854 0.10601

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.135
O2 0.000 0.000 1.554
F3 0.000 1.587 -0.082
F4 0.000 -1.587 -0.082
F5 1.291 0.000 -0.729
F6 -1.291 0.000 -0.729

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.41891.60141.60141.55411.5541
O21.41892.27932.27932.62332.6233
F31.60142.27933.17322.14562.1456
F41.60142.27933.17322.14562.1456
F51.55412.62332.14562.14562.5830
F61.55412.62332.14562.14562.5830

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 97.808 O2 S1 F4 97.808
O2 S1 F5 123.797 O2 S1 F6 123.797
F3 S1 F4 164.385 F3 S1 F5 85.666
F3 S1 F6 85.666 F4 S1 F5 85.666
F4 S1 F6 85.666 F5 S1 F6 112.406
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability