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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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Methylidyne; |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/CH/h1H | VRLIPUYDFBXWCH-UHFFFAOYSA-N | [CH] |
State | Conformation |
---|---|
2Π1/2 | C*V |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
595.80 | 0.60 | kJ mol-1 | 2005Rus/Bog:573 | |
Hfg(0K) ![]() |
592.50 | 0.60 | kJ mol-1 | 2005Rus/Bog:573 | |
Entropy (298.15K) ![]() |
183.04 | J K-1 mol-1 | 2005Rus/Bog:573 | ||
Integrated Heat Capacity (0 to 298.15K) ![]() |
8.63 | kJ mol-1 | 2005Rus/Bog:573 | ||
Heat Capacity (298.15K) ![]() |
29.17 | J K-1 mol-1 | 2005Rus/Bog:573 |
Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
1 | Σ | 2733 | 2861 | 2007Iri:389 |
ωe | ωexe | ωeye | Be | αe | ZPE | reference |
---|---|---|---|---|---|---|
2860.751 | 64.4387 | 0.3634 | 14.45988 | 0.53654 | 1416.074 | 2007Iri:389 |
A | B | C | reference | comment |
---|---|---|---|---|
14.45988 | 2007Iri:389 |
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
1.165821 | amu Å2 | 1.935922E-40 | gm cm2 |
Point Group C∞v
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
rCH | 1.120 | 1 | 2 | 1979HUB/HER | re |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.0000 | 0.0000 | 0.0000 |
H2 | 0.0000 | 0.0000 | 1.1199 |
C1 | H2 | |
---|---|---|
C1 | 1.1199 | |
H2 | 1.1199 |
Bond descriptions
Bond Type | Count |
---|---|
H-C | 1 |
Atom 1 | Atom 2 |
---|---|
C1 | H2 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 2 | 1979HUB/HER | 2Π1/2 |
27.95 | 2 | 1979HUB/HER | 2Π3/2 |
5844 | 4 | 1979HUB/HER | 4Σ- |
23189.8 | 4 | 1979HUB/HER | 2Δ |
Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
---|---|---|---|---|
10.640 | 0.010 | webbook |
Electron Affinity | unc. | reference |
---|---|---|
1.238 | 0.008 | webbook |
State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
x | y | z | total | dipole | quadrupole | ||||||||
1 | 1 | 2Π1/2 | C∞v | True | 1.460 | 1966Phe/Dal:3-4 | ± 0.06 | C∞v | 1 | 1 | |||
2 | 1 | 2Π3/2 | C∞v | True | C∞v | 1 | 1 | ||||||
3 | 1 | 4Σ- | C∞v | True | C∞v | 1 | 1 | ||||||
4 | 1 | 2Δ | C∞v | True | C∞v | 1 | 1 |
squib | reference | DOI |
---|---|---|
1966Phe/Dal:3-4 | DH Phelps, FW Dalby "Experimental Determination of the Electric Dipole Moment of the Ground Electronic State of CH" Phys. Rev. Lett. 16(1), 1966, 3-4 | 10.1103/PhysRevLett.16.3 |
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 |
2005Rus/Bog:573 | B Ruscic, JE Boggs, A Burcat, AG Csaszar, J Demaison, R Janoschek, JML Martin, ML Morton, MJ Rossi, JF Stanton, PG Szalay, PR Westmoreland, F Zabel, T Berces "IUPAC Critical Evaluation of Thermochemical Properties of Selected Radicals. Part I" J. Phys. Chem. Ref. Data, Vol. 34, No. 2, 2005, 573 | 10.1063/1.1724828 |
2007Iri:389 | KK Irikura "Experimental Vibrational Zero-Point Energies: Diatomic Molecules" J. Phys. Chem. Ref. Data 36(2), 389, 2007 | 10.1063/1.2436891 |
webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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