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

using model chemistry: CCD/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 CCD/6-31+G**
 hartrees
Energy at 0K-871.019962
Energy at 298.15K-871.023534
HF Energy-869.974204
Nuclear repulsion energy407.832422
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 CCD/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 1385 1305 252.70      
2 A1 791 745 59.90      
3 A1 612 576 3.21      
4 A1 548 516 34.87      
5 A1 181 171 0.00      
6 A2 533 503 0.00      
7 B1 925 871 263.89      
8 B1 541 510 27.17      
9 B1 263 248 0.08      
10 B2 868 818 516.61      
11 B2 613 578 41.39      
12 B2 529 498 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 3894.4 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 3669.7 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 CCD/6-31+G**
ABC
0.13355 0.10532 0.10325

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.143
O2 0.000 0.000 1.573
F3 0.000 1.611 -0.081
F4 0.000 -1.611 -0.081
F5 1.305 0.000 -0.745
F6 -1.305 0.000 -0.745

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.43011.62601.62601.57811.5781
O21.43012.30872.30872.65962.6596
F31.62602.30873.22102.17642.1764
F41.62602.30873.22102.17642.1764
F51.57812.65962.17642.17642.6101
F61.57812.65962.17642.17642.6101

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 97.920 O2 S1 F4 97.920
O2 S1 F5 124.212 O2 S1 F6 124.212
F3 S1 F4 164.161 F3 S1 F5 85.557
F3 S1 F6 85.557 F4 S1 F5 85.557
F4 S1 F6 85.557 F5 S1 F6 111.577
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability