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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 |
|---|
| Acide sulfhydrique; Dihydrogen monosulfide; Dihydrogen sulfide; Hepatic gas; Hydrogen sulfide; Hydrogen sulfide (H2S); Hydrogen sulfuric acid; Hydrogene sulfure; Hydrogen-sulphide-; Hydrosulfuric acid; Idrogeno solforato; Schwefelwasserstoff; Siarkowodor; Stink damp; Sulfur hydride; Sulfureted hydrogen; Sulfuretted hydrogen; Zwavelwaterstof; Sulfane; |
| INChI | INChIKey | SMILES | IUPAC name |
|---|---|---|---|
| InChI=1S/H2S/h1H2 | RWSOTUBLDIXVET-UHFFFAOYSA-N | S | Hydrogen sulfide |
| State | Conformation |
|---|---|
| 1A1 | C2V |
| Property | Value | Uncertainty | units | Reference | Comment |
|---|---|---|---|---|---|
Hfg(298.15K) ![]() |
-20.60 | 0.50 | kJ mol-1 | CODATA | |
Hfg(0K) ![]() |
-17.68 | 0.50 | kJ mol-1 | CODATA | |
Entropy (298.15K) ![]() |
205.81 | 0.05 | J K-1 mol-1 | CODATA | |
Integrated Heat Capacity (0 to 298.15K) ![]() |
9.96 | 0.01 | kJ mol-1 | CODATA | |
Heat Capacity (298.15K) ![]() |
34.25 | J K-1 mol-1 | Gurvich |
| Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
|---|---|---|---|---|---|---|---|---|---|
| Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
| 1 | A1 | 2615 | 2722 | Shim | H2S s-stretch | ||||
| 2 | A1 | 1183 | 1215 | Shim | bend | ||||
| 3 | B2 | 2626 | 2733 | Shim | H2S a-stretch | ||||
| A | B | C | reference | comment |
|---|---|---|---|---|
| 10.34657 | 9.03572 | 4.72680 | 1975Coo/DeL:237 |
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| 10.84085 | amu3Å6 | 4.96399611408005E-119 | gm3 cm6 | |
Point Group C2v
| Description | Value | unc. | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
| rSH | 1.336 | 1 | 2 | 1975Coo/DeL:237 | ||||
| aHSH | 92.11 | 2 | 1 | 3 | 1975Coo/DeL:237 | |||
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.0000 | 0.0000 | 0.1030 |
| H2 | 0.0000 | 0.9616 | -0.8239 |
| H3 | 0.0000 | -0.9616 | -0.8239 |
| S1 | H2 | H3 | |
|---|---|---|---|
| S1 | 1.3356 | 1.3356 | |
| H2 | 1.3356 | 1.9233 | |
| H3 | 1.3356 | 1.9233 |
Experimental Bond Angles (degrees) from cartesians
| atom1 | atom2 | atom3 | angle |
|---|---|---|---|
| H2 | S1 | H3 | 92.110 |
Bond descriptions
| Bond Type | Count |
|---|---|
| H-S | 2 |
| Atom 1 | Atom 2 |
|---|---|
| S1 | H2 |
| S1 | H3 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 1 | 1A1 | |
| 37000 | 1 |
| Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
|---|---|---|---|---|
| 10.457 | 0.012 | 10.500 | webbook |
| Proton Affinity | unc. | Product | reference | comment |
|---|---|---|---|---|
| 705.0 | H3S+ | 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 | 0.977 | 1984Vis/Dyk:231-239 | MB μ0 | 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 | |||||
| alpha | unc. | Reference |
|---|---|---|
| 3.631 | 1997Oln/Can:59 |
| 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 |
| 1984Vis/Dyk:231-239 | R Viswanathan, TR Dyke "Electric Dipole Moments and Nuclear Hyperfine Interactions for H2S, HDS, and D2S" J Mol. Spec. 103, 231-239 (1984) | 10.1016/0022-2852(84)90050-x |
| 1997Oln/Can:59 | TN Olney, NM Cann, G Cooper, CE Brion, Absolute scale determination for photoabsorption spectra and the calculation of molecular properties using dipole sum-rules, Chem. Phys. 223 (1997) 59-98 | 10.1016/S0301-0104(97)00145-6 |
| CODATA | Cox, J.D.; Wagman, D.D.; Medvedev, V.A.CODATA Key Values for Thermodynamics. Hemisphere, New York, 1989 | 10.1002/bbpc.19900940121 |
| Gurvich | Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989 | |
| 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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