Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Other names |
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Acide chlorhydrique; Acido cloridrico; Basilin; Chlorohydric acid; Chlorwasserstoff; Hydrochloric Acid; Hydrochloric acid gas; Hydrochloride; Hydrogen chloride; Muriatic acid; NA 1789; |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/ClH/h1H | VEXZGXHMUGYJMC-UHFFFAOYSA-N | Cl | Hydrogen chloride |
State | Conformation |
---|---|
1Σ | C*V |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) | -92.31 | 0.10 | kJ mol-1 | CODATA | |
Hfg(0K) | -92.13 | 0.10 | kJ mol-1 | CODATA | |
Entropy (298.15K) | 186.90 | 0.00 | J K-1 mol-1 | CODATA | |
Integrated Heat Capacity (0 to 298.15K) | 8.64 | 0.00 | kJ mol-1 | CODATA | |
Heat Capacity (298.15K) | 29.14 | 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 | Σ | 2886 | 2991 | 1979HUB/HER | 33.6 | 3.0 | 1951Pen/Web:1048 |
ωe | ωexe | ωeye | Be | αe | ZPE | reference |
---|---|---|---|---|---|---|
2990.925 | 52.79996 | 0.21803 | 10.5933 | 0.3069985 | 1483.886 | 2007Iri:389 |
A | B | C | reference | comment |
---|---|---|---|---|
10.59342 | 1979HUB/HER |
Product of moments of inertia | ||||
---|---|---|---|---|
1.591331 | amu Å2 | 2.642513E-40 | gm cm2 |
Point Group C∞v
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
rHCl | 1.275 | 0.000 | 1 | 2 | NISTdiatomic | re 1H 35Cl |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | 0.0000 | 0.0000 | 0.0000 |
H2 | 0.0000 | 0.0000 | 1.2746 |
Cl1 | H2 | |
---|---|---|
Cl1 | 1.2746 | |
H2 | 1.2746 |
Bond descriptions
Bond Type | Count |
---|---|
H-Cl | 1 |
Atom 1 | Atom 2 |
---|---|
Cl1 | H2 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1979HUB/HER | 1Σ |
Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
---|---|---|---|---|
12.744 | 0.009 | webbook |
Proton Affinity | unc. | Product | reference | comment |
---|---|---|---|---|
556.9 | H2Cl+ | webbook |
State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
x | y | z | total | dipole | quadrupole | ||||||||
1 | 1 | 1Σ | C∞v | True | 1.093 | NISTDiatomic | MB μe | C∞v | 1 | 1 |
Vibrational Quantum numbers | Dip x | Dip y | Dip z | Dip total | Squib | Comment |
---|---|---|---|---|---|---|
e | 1.093 | NISTDiatomic | ||||
0 | 1.109 | NISTDiatomic | ||||
1 | 1.139 | NISTDiatomic | ||||
2 | 1.168 | NISTDiatomic |
State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
---|---|---|---|---|---|---|---|---|---|---|---|---|
xx | yy | zz | dipole | quadrupole | ||||||||
1 | 1 | 1Σ | C∞v | True | -1.921 | -1.921 | 3.843 | 1974Hel/Hel(II/6) | C∞v | 1 | 1 |
alpha | unc. | Reference |
---|---|---|
2.515 | 1997Oln/Can:59 |
squib | reference | DOI |
---|---|---|
1951Pen/Web:1048 | SS Penner, D Weber "Quantitative Infrared-Intensity and Line-Width Measurements on HCl, HBr, and NO" Analytical Chemistry 23 (7), 1048, 1951 | 10.1021/ac60055a041 |
1974Hel/Hel(II/6) | Hellwege, KH and AM Hellwege (eds.). Landolt-Bornstein: Group II: Volume 6 Molecular Constants from Microwave, Molecular Beam, and Electron Spin Resonance Spectroscopy Springer-Verlag. Berlin. 1974. | 10.1007/b19951 |
1979HUB/HER | Huber, K.P.; Herzberg, G., Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules, Van Nostrand Reinhold Co., 1979 | 10.1007/978-1-4757-0961-2 |
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 |
2007Iri:389 | KK Irikura "Experimental Vibrational Zero-Point Energies: Diatomic Molecules" J. Phys. Chem. Ref. Data 36(2), 389, 2007 | 10.1063/1.2436891 |
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 | |
NISTdiatomic | NIST Diatomic Spectral Database (www.physics.nist.gov/PhysRefData/MolSpec/Diatomic/index.html) | 10.18434/T4T59X |
webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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