|
II.A.3. (XII.A.1.) |
Listing of experimental geometry data for CH3OC2H5 (Ethane, methoxy-)
Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
| A | B | C |
|---|---|---|
| 0.93378 | 0.13876 | 0.12979 |
Calculated rotational constants for CH3OC2H5 (Ethane, methoxy-).
Point Group Cs
Internal coordinates
(distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)| Description | Value | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
| rCO | 1.415 | 1 | 2 | 2002Dur/Jin:1 | to methyl | ||
| rCO | 1.407 | 2 | 3 | 2002Dur/Jin:1 | ethyl | ||
| rCC | 1.521 | 3 | 4 | 2002Dur/Jin:1 | |||
| rCH | 1.086 | 1 | 5 | 2002Dur/Jin:1 | methyl in plane | ||
| rCH | 1.099 | 1 | 6 | 2002Dur/Jin:1 | methyl out of place | ||
| rCH | 1.100 | 3 | 8 | 2002Dur/Jin:1 | ethyl inner C | ||
| rCH | 1.089 | 4 | 10 | 2002Dur/Jin:1 | ethyl outer C in plane | ||
| rCH | 1.092 | 4 | 11 | 2002Dur/Jin:1 | ethyl outer C out of plane | ||
| aCOC | 111.7 | 1 | 2 | 3 | 2002Dur/Jin:1 | ||
| aCCO | 108.15 | 2 | 3 | 4 | 2002Dur/Jin:1 | ||
| aHCO | 107.48 | 2 | 1 | 5 | 2002Dur/Jin:1 | methyl in-plane | |
| aHCO | 111.05 | 2 | 1 | 6 | 2002Dur/Jin:1 | methyl out-of-plane | |
| aHCH | 108.57 | 6 | 1 | 7 | 2002Dur/Jin:1 | methyl out-of-plane | |
| aHCO | 110.32 | 2 | 3 | 8 | 2002Dur/Jin:1 | ethyl inner H | |
| aHCC | 110.25 | 4 | 3 | 8 | 2002Dur/Jin:1 | ||
| aHCH | 107.4 | 8 | 3 | 9 | 2002Dur/Jin:1 | ||
| aHCC | 110.5 | 3 | 4 | 10 | 2002Dur/Jin:1 | ethyl end C in-plane H | |
| aHCC | 110.13 | 3 | 4 | 11 | 2002Dur/Jin:1 | ethyl end C out-of-plane H | |
| aHCH | 108.63 | 11 | 4 | 12 | 2002Dur/Jin:1 | ethyl end C out-of-plane H | |
| dCCOC | 180 | 1 | 2 | 3 | 4 | 2002Dur/Jin:1 | |
| dHCOC | 180 | 3 | 2 | 1 | 5 | 2002Dur/Jin:1 | |
| dHCCO | 180 | 2 | 3 | 4 | 10 | 2002Dur/Jin:1 | |
Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
| Bond Type | Count |
|---|---|
| H-C | 8 |
| C-C | 1 |
| C-O | 2 |
| Atom | x (Å) | y (Å) | z (Å) |
|---|
Atom - Atom Distances (Å)
Calculated geometries for CH3OC2H5 (Ethane, methoxy-).
References
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By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to cccbdb@nist.gov.
| squib | reference | DOI |
|---|---|---|
| 2002Dur/Jin:1 | JR Durig, Y Jin, HV Phan, J Liu, DT Durig "Far-Infrared Spectra, Conformational Stability, Barriers to Internal Rotation, Ab Initio Calculations, r0 Structural Parameters, and Vibrational Assignment of Ethyl Methyl Ether" Structural Chemistry, 13(1) 2002, 1 | 10.1023/A:1013410428690 |
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