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

using model chemistry: MP3=FULL/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=FULL/TZVP
 hartrees
Energy at 0K-871.438545
Energy at 298.15K-871.442193
HF Energy-870.156262
Nuclear repulsion energy410.743037
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=FULL/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 1397 1304 278.71      
2 A1 800 747 64.21      
3 A1 614 573 5.66      
4 A1 566 528 36.18      
5 A1 194 181 0.13      
6 A2 547 511 0.00      
7 B1 917 856 268.21      
8 B1 547 511 33.11      
9 B1 243 227 0.95      
10 B2 880 822 529.60      
11 B2 639 596 40.22      
12 B2 560 523 0.48      

Unscaled Zero Point Vibrational Energy (zpe) 3951.6 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 3689.6 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=FULL/TZVP
ABC
0.13578 0.10579 0.10564

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/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 1.567
F3 0.000 1.601 -0.057
F4 0.000 -1.601 -0.057
F5 1.277 0.000 -0.764
F6 -1.277 0.000 -0.764

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.42731.61301.61301.56451.5645
O21.42732.28102.28102.65802.6580
F31.61302.28103.20182.16632.1663
F41.61302.28103.20182.16632.1663
F51.56452.65802.16632.16632.5541
F61.56452.65802.16632.16632.5541

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 97.032 O2 S1 F4 97.032
O2 S1 F5 125.291 O2 S1 F6 125.291
F3 S1 F4 165.935 F3 S1 F5 85.944
F3 S1 F6 85.944 F4 S1 F5 85.944
F4 S1 F6 85.944 F5 S1 F6 109.419
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability