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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 |
|---|
| Hydrogen sulfide-D2; |
| INChI | INChIKey | SMILES | IUPAC name |
|---|---|---|---|
| InChI=1S/H2S/h1H2/i/hD2 | RWSOTUBLDIXVET-ZSJDYOACSA-N | S([2H])[2H] |
| State | Conformation |
|---|---|
| 1A1 | C2V |
| Property | Value | Uncertainty | units | Reference | Comment |
|---|---|---|---|---|---|
Hfg(298.15K) ![]() |
-23.89 | 0.80 | kJ mol-1 | JANAF | |
Hfg(0K) ![]() |
-21.00 | 0.80 | kJ mol-1 | JANAF | |
Entropy (298.15K) ![]() |
215.28 | J K-1 mol-1 | JANAF | ||
Integrated Heat Capacity (0 to 298.15K) ![]() |
10.09 | kJ mol-1 | JANAF | ||
Heat Capacity (298.15K) ![]() |
35.77 | J K-1 mol-1 | webbook |
| Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
|---|---|---|---|---|---|---|---|---|---|
| Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
| 1 | A1 | 1896 | Shim | ||||||
| 2 | A1 | 855 | Shim | ||||||
| 3 | B2 | 1999 | Shim | ||||||
| A | B | C | reference | comment |
|---|---|---|---|---|
| 5.48950 | 4.51580 | 2.44316 | 1975Coo/DeL:237 |
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| 79.09884 | amu3Å6 | 3.62191368125885E-118 | gm3 cm6 | |
Point Group C2v
| Description | Value | unc. | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
| rDS | 1.336 | 1 | 2 | 1975Coo/DeL:237 | ||||
| aDSD | 92.06 | 2 | 1 | 3 | 1975Coo/DeL:237 | |||
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.0000 | 0.0000 | 0.1031 |
| H2 | 0.0000 | 0.9617 | -0.8246 |
| H3 | 0.0000 | -0.9617 | -0.8246 |
| S1 | H2 | H3 | |
|---|---|---|---|
| S1 | 1.3362 | 1.3362 | |
| H2 | 1.3362 | 1.9233 | |
| H3 | 1.3362 | 1.9233 |
Experimental Bond Angles (degrees) from cartesians
| atom1 | atom2 | atom3 | angle |
|---|---|---|---|
| H2 | S1 | H3 | 92.060 |
Bond descriptions
| Bond Type | Count |
|---|---|
| D-S | 2 |
| Atom 1 | Atom 2 |
|---|---|
| S1 | H2 |
| S1 | H3 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 1 | 1A1 |
| Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
|---|---|---|---|---|
| 10.200 | 0.200 | webbook |
| State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| x | y | z | total | dipole | quadrupole | ||||||||
| 1 | 1 | 1A1 | C2v | True | C2v | 1 | 2 | ||||||
| State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| xx | yy | zz | dipole | quadrupole | ||||||||
| 1 | 1 | 1A1 | C2v | True | C2v | 1 | 2 | |||||
| squib | reference | DOI |
|---|---|---|
| 1975Coo/DeL:237 | RL Cook, FC De Lucia, P Helminger "Molecular Force Field and Structure of Hydrogen Sulfide: Recent Microwave Results" Journal of Molecular Structure 28 (1975) 237-246 | 10.1016/0022-2860(75)80094-9 |
| JANAF | Chase, M.W., Jr.; Davies, C.A.; Downey, J.R., Jr.; Frurip, D.J.; McDonald, R.A.; Syverud, A.N., JANAF Thermochemical Tables (Third Edition), J. Phys. Chem. Ref. Data,Suppl. 1, 1985, 14, 1. | |
| Shim | Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volu | 10.6028/NBS.NSRDS.39 |
| webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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