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

using model chemistry: QCISD(T)/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-871.277985
Energy at 298.15K-871.281321
HF Energy-870.025706
Nuclear repulsion energy400.774179
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 QCISD(T)/aug-cc-pVDZ
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 1271 1243        
2 A1 735 719        
3 A1 588 575        
4 A1 510 498        
5 A1 176 173        
6 A2 488 477        
7 B1 880 860        
8 B1 498 487        
9 B1 229 224        
10 B2 837 819        
11 B2 567 554        
12 B2 494 483        

Unscaled Zero Point Vibrational Energy (zpe) 3636.0 cm-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 3555.2 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 QCISD(T)/aug-cc-pVDZ
ABC
0.12903 0.10079 0.10071

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.148
O2 0.000 0.000 1.608
F3 0.000 1.638 -0.068
F4 0.000 -1.638 -0.068
F5 1.312 0.000 -0.779
F6 -1.312 0.000 -0.779

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.46031.65261.65261.60611.6061
O21.46032.34382.34382.72372.7237
F31.65262.34383.27692.21602.2160
F41.65262.34383.27692.21602.2160
F51.60612.72372.21602.21602.6237
F61.60612.72372.21602.21602.6237

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 97.502 O2 S1 F4 97.502
O2 S1 F5 125.237 O2 S1 F6 125.237
F3 S1 F4 164.995 F3 S1 F5 85.680
F3 S1 F6 85.680 F4 S1 F5 85.680
F4 S1 F6 85.680 F5 S1 F6 109.527
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability