![]() |
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 |
---|
Lithium; Lithium dimer; dilithium; |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/2Li | SMBQBQBNOXIFSF-UHFFFAOYSA-N | [Li][Li] | dilithium |
State | Conformation |
---|---|
1Σg | D*H |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
215.90 | 3.00 | kJ mol-1 | JANAF | |
Hfg(0K) ![]() |
215.49 | 3.00 | kJ mol-1 | JANAF | |
Entropy (298.15K) ![]() |
197.00 | 0.03 | J K-1 mol-1 | JANAF | |
Integrated Heat Capacity (0 to 298.15K) ![]() |
9.68 | kJ mol-1 | JANAF | ||
Heat Capacity (298.15K) ![]() |
36.25 | 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 | Σg | 346 | 351 | VEEL5 |
ωe | ωexe | ωeye | Be | αe | ZPE | reference |
---|---|---|---|---|---|---|
351.4066 | 2.58324 | -0.005832 | 0.6725297 | 0.0070461 | 175.0259 | 2007Iri:389 |
A | B | C | reference | comment |
---|---|---|---|---|
0.67264 | 1979HUB/HER |
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
25.06189 | amu Å2 | 4.16169E-39 | gm cm2 |
Point Group D∞h
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
rLiLi | 2.673 | 1 | 2 | 1979HUB/HER | re |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Li1 | 0.0000 | 0.0000 | 0.0000 |
Li2 | 0.0000 | 0.0000 | 2.6730 |
Li1 | Li2 | |
---|---|---|
Li1 | 2.6730 | |
Li2 | 2.6730 |
Bond descriptions
Bond Type | Count |
---|---|
Li-Li | 1 |
Atom 1 | Atom 2 |
---|---|
Li1 | Li2 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1979HUB/HER | 1Σg |
Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
---|---|---|---|---|
5.113 | 0.000 | webbook |
Electron Affinity | unc. | reference |
---|---|---|
0.437 | 0.009 | 2002Rie/Tsc:231 |
State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
x | y | z | total | dipole | quadrupole | ||||||||
1 | 1 | 1Σg | D∞h | True | 0.000 | NSRDS-NBS10 | D∞h | 0 | 1 | ||||
2 | 1 | 3Σu | D∞h | True | D∞h | 0 | 1 |
State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
---|---|---|---|---|---|---|---|---|---|---|---|---|
xx | yy | zz | dipole | quadrupole | ||||||||
1 | 1 | 1Σg | D∞h | True | D∞h | 0 | 1 | |||||
2 | 1 | 3Σu | D∞h | True | D∞h | 0 | 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 |
2002Rie/Tsc:231 | JC Rienstra-Kiracofe, GS Tschumper, HF Schaefer III, S Nandi, GB Ellison "Atomic and Molecular Electron Affinities: Photoelectron Experiments and Theoretical Computations" Chemical Reviews 2002, 102, 231-282 | 10.1021/cr990044u |
2007Iri:389 | KK Irikura "Experimental Vibrational Zero-Point Energies: Diatomic Molecules" J. Phys. Chem. Ref. Data 36(2), 389, 2007 | 10.1063/1.2436891 |
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. | |
NSRDS-NBS10 | R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967 | 10.6028/NBS.NSRDS.10 |
VEEL5 | M.E. Jacox, Vibrational and Electronic Energy Levels of Polyatomic Transient Molecules, J. Phys. Chem.Ref. Data, Monograph 3 (1994) (updated data in NIST Chemistry Webbook - http://webbook.nist.gov/chemistry/ | |
webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
Got a better number? Please email us at
cccbdb@nist.gov
Browse | |
---|---|
Previous | Next |