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Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Experimental > One molecule all properties | |
| INChI | INChIKey | SMILES | IUPAC name |
|---|---|---|---|
| InChI=1S/C.Al | CGOMEZFCOFKDAD-UHFFFAOYSA-N | [Al]=[C] |
| State | Conformation |
|---|---|
| 4Σ | C*V |
| Property | Value | Uncertainty | units | Reference | Comment |
|---|---|---|---|---|---|
Hfg(298.15K) ![]() |
689.52 | kJ mol-1 | webbook | ||
Hfg(0K) ![]() |
kJ mol-1 | webbook | |||
Entropy (298.15K) ![]() |
223.40 | J K-1 mol-1 | webbook | ||
Heat Capacity (298.15K) ![]() |
32.05 | J K-1 mol-1 | webbook |
| Mode Number | Symmetry | Frequency (cm-1) | Frequency Reference | Intensity (km mol-1) | Int. unc. | Intensity Reference | Comment |
|---|---|---|---|---|---|---|---|
| 1 | Σ | 655 | 1993Bra:2790 |
| ωe | ωexe | ωeye | Be | αe | ZPE | reference |
|---|---|---|---|---|---|---|
| 654.836 | 4.2933 | 0.531006 | 0.005147 | 1993Bra:2790 |
| A | B | C | reference | comment |
|---|---|---|---|---|
| 0.53101 | 1993Bra:2790 |
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| 31.74659 | amu Å2 | 5.271728E-39 | gm cm2 | |
Point Group C∞v
| Description | Value | unc. | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
| rCAl | 1.955 | 1 | 2 | 1993Bra:2790 | re | |||
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Al1 | 0.0000 | 0.0000 | 0.0000 |
| C2 | 0.0000 | 0.0000 | 1.9550 |
| Al1 | C2 | |
|---|---|---|
| Al1 | 1.9550 | |
| C2 | 1.9550 |
Bond descriptions
| Bond Type | Count |
|---|---|
| C=Al | 1 |
| Atom 1 | Atom 2 |
|---|---|
| Al1 | C2 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 4 | 1993Bra:2790 | 4Σ |
| squib | reference | DOI |
|---|---|---|
| 1993Bra:2790 | CR Brazier "First gas phase spectrum of the aluminum carbide molecule: The B 4Sigma- to X 4Sigma- system" J. Chem. Phys. 98 (4) 2790, 1993 | 10.1063/1.464160 |
| webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) |
Got a better number? Please email us at
cccbdb@nist.gov
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