![]() |
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 |
---|
Hydroxyl-D; |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/HO/h1H/i1D | TUJKJAMUKRIRHC-MICDWDOJSA-N | [2HO] |
State | Conformation |
---|---|
2Π | C*V |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
37.23 | 0.21 | kJ mol-1 | Gurvich | |
Hfg(0K) ![]() |
36.85 | 0.21 | kJ mol-1 | Gurvich | |
Entropy (298.15K) ![]() |
189.67 | J K-1 mol-1 | Gurvich | ||
Integrated Heat Capacity (0 to 298.15K) ![]() |
9.00 | kJ mol-1 | Gurvich | ||
Heat Capacity (298.15K) ![]() |
29.94 | 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 | 2632 | 2720 | 1979HUB/HER |
ωe | ωexe | ωeye | Be | αe | ZPE | reference |
---|---|---|---|---|---|---|
2720.24 | 44.055 | 10.0209 | 0.2757 | 1350.716 | 2007Iri:389 |
A | B | C | reference | comment |
---|---|---|---|---|
10.02090 | 1979HUB/HER |
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
1.682247 | amu Å2 | 2.793474E-40 | gm cm2 |
Point Group C∞v
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
rDO | 0.970 | 1 | 2 | 1979HUB/HER | re |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.0000 | 0.0000 | 0.0000 |
H2 | 0.0000 | 0.0000 | 0.9698 |
O1 | H2 | |
---|---|---|
O1 | 0.9698 | |
H2 | 0.9698 |
Bond descriptions
Bond Type | Count |
---|---|
D-O | 1 |
Atom 1 | Atom 2 |
---|---|
O1 | H2 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 2 | 1979HUB/HER | 2Π |
139.23 | 2 | 1979HUB/HER | |
32680.85 | 2 | 1979HUB/HER | |
69775 | 2 | 1979HUB/HER |
Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
---|---|---|---|---|
13.029 | 0.000 | webbook |
Electron Affinity | unc. | reference |
---|---|---|
1.826 | 0.000 | webbook |
State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
x | y | z | total | dipole | quadrupole | ||||||||
1 | 1 | 2Π | C∞v | True | C∞v | 1 | 1 |
State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
---|---|---|---|---|---|---|---|---|---|---|---|---|
xx | yy | zz | dipole | quadrupole | ||||||||
1 | 1 | 2Π | C∞v | True | C∞v | 1 | 1 |
squib | reference | DOI |
---|---|---|
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 |
2007Iri:389 | KK Irikura "Experimental Vibrational Zero-Point Energies: Diatomic Molecules" J. Phys. Chem. Ref. Data 36(2), 389, 2007 | 10.1063/1.2436891 |
Gurvich | Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989 | |
webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
Got a better number? Please email us at
[email protected]
Browse | |
---|---|
Previous | Next |