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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Experimental > One molecule all properties |
Other names |
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Tetramethylene sulfone; Tetrahydrothiophene 1,1-dioxide; Thiophene, tetrahydro-, 1,1-dioxide; Cyclotetramethylene sulfone; Thiacyclopentane dioxide; |
INChI | INChIKey | SMILES | IUPAC name |
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InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2 | HXJUTPCZVOIRIF-UHFFFAOYSA-N | O=S1(CCCC1)=O |
State | Conformation |
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1A | C2 |
Property | Value | Uncertainty | units | Reference | Comment |
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Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference |
A | B | C | reference | comment |
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Product of moments of inertia ![]() | ||||
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amu3Å6 | 0 | gm3 cm6 |
Point Group C2
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 |
Atom | x (Å) | y (Å) | z (Å) |
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Bond descriptions
Bond Type | Count |
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S=O | 2 |
C-S | 2 |
C-C | 3 |
H-C | 8 |
Atom 1 | Atom 2 |
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S1 | O2 |
S1 | O3 |
S1 | C4 |
S1 | C5 |
C4 | C6 |
C4 | H8 |
C4 | H10 |
C5 | C7 |
C5 | H9 |
C5 | H11 |
C6 | C7 |
C6 | H12 |
C6 | H14 |
C7 | H13 |
C7 | H15 |
Energy (cm-1) | Degeneracy | reference | description |
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State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
x | y | z | total | dipole | quadrupole | ||||||||
1 | 1 | 1A | C2 | True | C2 | 1 | 3 |
State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
---|---|---|---|---|---|---|---|---|---|---|---|---|
xx | yy | zz | dipole | quadrupole | ||||||||
1 | 1 | 1A | C2 | True | C2 | 1 | 3 |
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