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

using model chemistry: G2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at G2
 hartrees
Energy at 0K-871.810644
Energy at 298.15K-871.804523
HF Energy-869.966992
Nuclear repulsion energy418.247819
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 HF/6-31G*
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 1479 1393 317.96      
2 A1 894 843 49.62      
3 A1 695 655 2.50      
4 A1 609 574 43.03      
5 A1 202 190 0.05      
6 A2 596 561 0.00      
7 B1 1052 991 294.67      
8 B1 608 573 41.86      
9 B1 302 284 0.88      
10 B2 989 932 541.47      
11 B2 683 643 56.48      
12 B2 590 556 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 4348.4 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 4097.1 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 MP2=FULL/6-31G*
ABC
0.13195 0.10580 0.10261

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

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 1.580
F3 0.000 1.605 -0.096
F4 0.000 -1.605 -0.096
F5 1.322 0.000 -0.734
F6 -1.322 0.000 -0.734

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.43671.62311.62311.58641.5864
O21.43672.32072.32072.66502.6650
F31.62312.32073.21082.17522.1752
F41.62312.32073.21082.17522.1752
F51.58642.66502.17522.17522.6431
F61.58642.66502.17522.17522.6431

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 98.930 O2 S1 F4 98.930
O2 S1 F5 123.775 O2 S1 F6 123.775
F3 S1 F4 162.140 F3 S1 F5 85.049
F3 S1 F6 85.049 F4 S1 F5 85.049
F4 S1 F6 85.049 F5 S1 F6 112.449
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability