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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 |
|---|
| 2-ethoxyacetonitrile; |
| INChI | INChIKey | SMILES | IUPAC name |
|---|---|---|---|
| InChI=1S/C4H7NO/c1-2-6-4-3-5/h2,4H2,1H3 | WPYUCWSMVJJWFI-UHFFFAOYSA-N | N#CCOCC | 2-ethoxyacetonitrile |
| State | Conformation |
|---|---|
| 1A' | CS |
| Property | Value | Uncertainty | units | Reference | Comment |
|---|---|---|---|---|---|
Hfg(298.15K) ![]() |
-69.50 | 0.56 | kJ mol-1 | webbook | |
Hfg(0K) ![]() |
0.56 | kJ mol-1 | webbook | ||
Entropy (298.15K) ![]() |
J K-1 mol-1 | ||||
Integrated Heat Capacity (0 to 298.15K) ![]() |
kJ mol-1 |
| Mode Number | Symmetry | Frequency (cm-1) | Frequency Reference | Intensity (km mol-1) | Int. unc. | Intensity Reference | Comment |
|---|
| A | B | C | reference | comment |
|---|---|---|---|---|
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| amu3Å6 | 0 | gm3 cm6 | ||
Point Group Cs
| Description | Value | unc. | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
| Atom | x (Å) | y (Å) | z (Å) |
|---|
Bond descriptions
| Bond Type | Count |
|---|---|
| H-C | 7 |
| C-C | 2 |
| C#N | 1 |
| C-O | 2 |
| Atom 1 | Atom 2 |
|---|---|
| C1 | C2 |
| C1 | H7 |
| C1 | H8 |
| C1 | H9 |
| C2 | O3 |
| C2 | H10 |
| C2 | H11 |
| O3 | C4 |
| C4 | C5 |
| C4 | H12 |
| C4 | H13 |
| C5 | N6 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 1 | 1A' |
| squib | reference | DOI |
|---|---|---|
| webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) |
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cccbdb@nist.gov
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