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

using model chemistry: CCSD/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 CCSD/cc-pVTZ
 hartrees
Energy at 0K-871.665218
Energy at 298.15K-871.668977
HF Energy-870.226227
Nuclear repulsion energy415.212477
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 CCSD/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 1411 1328 242.39      
2 A1 833 784 53.49      
3 A1 627 591 3.03      
4 A1 580 546 33.97      
5 A1 191 180 0.02      
6 A2 568 534 0.00      
7 B1 966 909 258.23      
8 B1 571 538 26.87      
9 B1 267 251 0.28      
10 B2 884 832 489.05      
11 B2 650 612 44.82      
12 B2 564 531 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 4055.9 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 3817.4 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 CCSD/cc-pVTZ
ABC
0.13857 0.10888 0.10723

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/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 1.550
F3 0.000 1.583 -0.074
F4 0.000 -1.583 -0.074
F5 1.278 0.000 -0.734
F6 -1.278 0.000 -0.734

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.41661.59631.59631.54401.5440
O21.41662.26782.26782.61682.6168
F31.59632.26783.16562.13832.1383
F41.59632.26783.16562.13832.1383
F51.54402.61682.13832.13832.5550
F61.54402.61682.13832.13832.5550

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 97.471 O2 S1 F4 97.471
O2 S1 F5 124.168 O2 S1 F6 124.168
F3 S1 F4 165.059 F3 S1 F5 85.813
F3 S1 F6 85.813 F4 S1 F5 85.813
F4 S1 F6 85.813 F5 S1 F6 111.665
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability