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

using model chemistry: MP3/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/TZVP
 hartrees
Energy at 0K-871.321916
Energy at 298.15K-871.325560
HF Energy-870.156036
Nuclear repulsion energy410.514667
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 MP3/TZVP
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 1395 1305 278.11      
2 A1 799 747 64.28      
3 A1 613 573 5.60      
4 A1 565 528 36.11      
5 A1 193 180 0.12      
6 A2 546 511 0.00      
7 B1 915 856 267.71      
8 B1 547 511 32.92      
9 B1 244 228 0.91      
10 B2 879 822 528.63      
11 B2 637 596 39.89      
12 B2 559 523 0.47      

Unscaled Zero Point Vibrational Energy (zpe) 3945.9 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 3690.2 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 MP3/TZVP
ABC
0.13561 0.10563 0.10558

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.140
O2 0.000 0.000 1.568
F3 0.000 1.602 -0.058
F4 0.000 -1.602 -0.058
F5 1.279 0.000 -0.763
F6 -1.279 0.000 -0.763

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.42781.61391.61391.56551.5655
O21.42782.28252.28252.65882.6588
F31.61392.28253.20342.16732.1673
F41.61392.28253.20342.16732.1673
F51.56552.65882.16732.16732.5572
F61.56552.65882.16732.16732.5572

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 97.059 O2 S1 F4 97.059
O2 S1 F5 125.243 O2 S1 F6 125.243
F3 S1 F4 165.882 F3 S1 F5 85.934
F3 S1 F6 85.934 F4 S1 F5 85.934
F4 S1 F6 85.934 F5 S1 F6 109.514
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability