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

using model chemistry: QCISD/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-871.669848
Energy at 298.15K-871.673585
HF Energy-870.225682
Nuclear repulsion energy414.716813
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/cc-pVTZ
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 1402 1339 235.66      
2 A1 826 789 53.00      
3 A1 624 596 2.89      
4 A1 577 551 33.36      
5 A1 189 181 0.02      
6 A2 565 540 0.00      
7 B1 961 918 255.91      
8 B1 568 543 26.35      
9 B1 265 254 0.27      
10 B2 879 839 485.48      
11 B2 646 617 43.66      
12 B2 561 536 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 4030.7 cm-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 3851.3 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/cc-pVTZ
ABC
0.13822 0.10866 0.10695

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.134
O2 0.000 0.000 1.552
F3 0.000 1.585 -0.075
F4 0.000 -1.585 -0.075
F5 1.280 0.000 -0.734
F6 -1.280 0.000 -0.734

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.41831.59821.59821.54591.5459
O21.41832.27102.27102.61952.6195
F31.59822.27103.16912.14062.1406
F41.59822.27103.16912.14062.1406
F51.54592.61952.14062.14062.5593
F61.54592.61952.14062.14062.5593

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 97.500 O2 S1 F4 97.500
O2 S1 F5 124.131 O2 S1 F6 124.131
F3 S1 F4 164.999 F3 S1 F5 85.800
F3 S1 F6 85.800 F4 S1 F5 85.800
F4 S1 F6 85.800 F5 S1 F6 111.738
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability