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

using model chemistry: MP4=FULL/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4=FULL/cc-pV(T+d)Z
 hartrees
Energy at 0K-871.924836
Energy at 298.15K-871.928493
HF Energy-870.247893
Nuclear repulsion energy414.452657
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 MP4=FULL/cc-pV(T+d)Z
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 1390 1390        
2 A1 793 793        
3 A1 598 598        
4 A1 568 568        
5 A1 181 181        
6 A2 561 561        
7 B1 931 931        
8 B1 561 561        
9 B1 263 263        
10 B2 844 844        
11 B2 638 638        
12 B2 553 553        

Unscaled Zero Point Vibrational Energy (zpe) 3939.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3939.8 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 MP4=FULL/cc-pV(T+d)Z
ABC
0.13815 0.10876 0.10645

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pV(T+d)Z

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 1.549
F3 0.000 1.587 -0.080
F4 0.000 -1.587 -0.080
F5 1.284 0.000 -0.728
F6 -1.284 0.000 -0.728

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.41521.60111.60111.54701.5470
O21.41522.27412.27412.61472.6147
F31.60112.27413.17352.14202.1420
F41.60112.27413.17352.14202.1420
F51.54702.61472.14202.14202.5690
F61.54702.61472.14202.14202.5690

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 97.676 O2 S1 F4 97.676
O2 S1 F5 123.871 O2 S1 F6 123.871
F3 S1 F4 164.647 F3 S1 F5 85.731
F3 S1 F6 85.731 F4 S1 F5 85.731
F4 S1 F6 85.731 F5 S1 F6 112.257
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability