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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 | |
| Other names |
|---|
| dicalcium; |
| INChI | INChIKey | SMILES | IUPAC name |
|---|---|---|---|
| InChI=1S/2Ca | CPGKMLVTFNUAHL-UHFFFAOYSA-N | [Ca][Ca] |
| State | Conformation |
|---|---|
| 1ΣG | D*h |
| Property | Value | Uncertainty | units | Reference | Comment |
|---|---|---|---|---|---|
Hfg(298.15K) ![]() |
341.64 | kJ mol-1 | webbook | ||
Hfg(0K) ![]() |
kJ mol-1 | webbook | |||
Entropy (298.15K) ![]() |
257.19 | J K-1 mol-1 | webbook | ||
Heat Capacity (298.15K) ![]() |
36.61 | 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 | 65 | webbook |
| ωe | ωexe | ωeye | Be | αe | ZPE | reference |
|---|---|---|---|---|---|---|
| 64.928 | 1.0651 | 0.00259 | 0.046113 | 0.0007028 | webbook |
| A | B | C | reference | comment |
|---|---|---|---|---|
| 0.04611 | webbook | Be |
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| 365.5722 | amu Å2 | 6.070564E-38 | gm cm2 | |
Point Group D∞h
| Description | Value | unc. | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Ca1 | 0.0000 | 0.0000 | 0.0000 |
| Ca2 | 0.0000 | 0.0000 | 4.2773 |
| Ca1 | Ca2 | |
|---|---|---|
| Ca1 | 4.2773 | |
| Ca2 | 4.2773 |
Bond descriptions
| Bond Type | Count |
|---|---|
| Ca-Ca | 1 |
| Atom 1 | Atom 2 |
|---|---|
| Ca1 | Ca2 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 0 | 1ΣG |
| squib | reference | DOI |
|---|---|---|
| webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) |
Got a better number? Please email us at
cccbdb@nist.gov
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