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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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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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