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

using model chemistry: CCSD/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 CCSD/cc-pV(T+d)Z
 hartrees
Energy at 0K-871.690042
Energy at 298.15K-871.693856
HF Energy-870.251937
Nuclear repulsion energy417.719061
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-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 1435 1435 250.44      
2 A1 844 844 53.27      
3 A1 627 627 3.80      
4 A1 591 591 32.89      
5 A1 195 195 0.01      
6 A2 580 580 0.00      
7 B1 976 976 263.50      
8 B1 583 583 26.78      
9 B1 273 273 0.23      
10 B2 881 881 493.38      
11 B2 663 663 45.77      
12 B2 575 575 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 4111.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4111.3 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-pV(T+d)Z
ABC
0.14044 0.11027 0.10827

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.132
O2 0.000 0.000 1.538
F3 0.000 1.575 -0.074
F4 0.000 -1.575 -0.074
F5 1.271 0.000 -0.726
F6 -1.271 0.000 -0.726

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.40621.58851.58851.53371.5337
O21.40622.25402.25402.59652.5965
F31.58852.25403.15022.12662.1266
F41.58852.25403.15022.12662.1266
F51.53372.59652.12662.12662.5429
F61.53372.59652.12662.12662.5429

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 97.452 O2 S1 F4 97.452
O2 S1 F5 124.002 O2 S1 F6 124.002
F3 S1 F4 165.096 F3 S1 F5 85.841
F3 S1 F6 85.841 F4 S1 F5 85.841
F4 S1 F6 85.841 F5 S1 F6 111.995
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability