Structure for 6-Propyltetrahydro-2H-thiopyran-2-one
Notice:The structure could not be displayed here becuse JavaScript and a HTML 5 canvas or WebGL enabled enabled browser is required.
Jmol._Canvas3D (Jmol/GLmol) "MoleculeDisplay"[x]
loadScript ../packages/jsmol/j2s/core/package.js
loadScript ../packages/jsmol/j2s/core/corejmol.z.js
loadScript ../packages/jsmol/j2s/J/translation/PO.js
loadScript ../packages/jsmol/j2s/core/corescript.z.js
JSmol exec MoleculeDisplay load JSExporter J.export.JSExporter
loadScript ../packages/jsmol/j2s/J/export/JSExporter.js
loadScript ../packages/jsmol/j2s/J/export/___Exporter.js
loadScript ../packages/jsmol/j2s/J/export/Export3D.js
loadScript ../packages/jsmol/j2s/J/export/__CartesianExporter.js
loadScript ../packages/jsmol/j2s/J/g3d/HermiteRenderer.js
loadScript ../packages/jsmol/j2s/J/export/UseTable.js
JSmol exec MoleculeDisplay start applet null
Jmol JavaScript applet MoleculeDisplay__634962612175041__ initializing
Jmol getValue debug null
Jmol getValue logLevel null
Jmol getValue allowjavascript null
AppletRegistry.checkIn(MoleculeDisplay__634962612175041__)
vwrOptions:
{ "name":"MoleculeDisplay","applet":true,"documentBase":"https://webbook.nist.gov/cgi/cbook.cgi?Str3View=C201991539&Type=JSmol","platform":"J.awtjs.Platform","fullName":"MoleculeDisplay__634962612175041__","codePath":"https://webbook.nist.gov/cgi/../packages/jsmol/j2s/","signedApplet":"true","appletReadyCallback":"Jmol._readyCallback","statusListener":"[J.appletjs.Jmol object]","script":";set multipleBondSpacing 0.35;","syncId":"634962612175041","bgcolor":"black" }
setting document base to "https://webbook.nist.gov/cgi/cbook.cgi?Str3View=C201991539&Type=JSmol"
(C) 2015 Jmol Development
Jmol Version: 14.29.53 2019-08-18 15:32
java.vendor: Java2Script (WebGL)
java.version: 2019-06-08 00:17:46 (JSmol/j2s)
os.name: Mozilla/5.0 AppleWebKit/537.36 (KHTML, like Gecko; compatible; ClaudeBot/1.0; +claudebot@anthropic.com)
Access: ALL
memory: 0.0/0.0
processors available: 1
useCommandThread: false
appletId:MoleculeDisplay (signed)
Jmol getValue emulate null
defaults = "Jmol"
Jmol getValue boxbgcolor null
Jmol getValue bgcolor black
backgroundColor = "black"
Jmol getValue ANIMFRAMECallback null
Jmol getValue APPLETREADYCallback Jmol._readyCallback
APPLETREADYCallback = "Jmol._readyCallback"
StatusManager callback set for APPLETREADYCallback f=Jmol._readyCallback cb=APPLETREADY
Jmol getValue ATOMMOVEDCallback null
Jmol getValue AUDIOCallback null
Jmol getValue CLICKCallback null
Jmol getValue DRAGDROPCallback null
Jmol getValue ECHOCallback null
Jmol getValue ERRORCallback null
Jmol getValue EVALCallback null
Jmol getValue HOVERCallback null
Jmol getValue IMAGECallback null
Jmol getValue LOADSTRUCTCallback null
Jmol getValue MEASURECallback null
Jmol getValue MESSAGECallback null
Jmol getValue MINIMIZATIONCallback null
Jmol getValue SERVICECallback null
Jmol getValue PICKCallback null
Jmol getValue RESIZECallback null
Jmol getValue SCRIPTCallback null
Jmol getValue SYNCCallback null
Jmol getValue STRUCTUREMODIFIEDCallback null
Jmol getValue doTranslate null
language=en_US
Jmol getValue popupMenu null
Jmol getValue script ;set multipleBondSpacing 0.35;
Jmol getValue loadInline null
Jmol getValue load null
script 1 started
multipleBondSpacing = 0.35
Script completed
Jmol script terminated
loadScript ../packages/jsmol/j2s/core/coreprop.z.js
loadScript ../packages/jsmol/j2s/JU/XmlUtil.js
Jmol applet MoleculeDisplay__634962612175041__ ready
script 2 started
FileManager.getAtomSetCollectionFromFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C201991539)
FileManager opening url https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C201991539
The Resolver thinks Mol
NIST 08011214493D 1 1.00000 -786.70979
Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved.
copyright:"Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved."
date:"2012-08-01"
cas.number:"201991-53-9"
method:"B3LYP/6-31G*"
dipole.moment:"4.3837 debye"
electronic.energy:"-786.709785612 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n46.8383 0.6715\n67.7154 0.2079\n79.6065 0.1017\n99.6796 0.5731\n170.5935 0.2231\n190.8691 1.6334\n253.9216 0.0596\n271.5707 0.5352\n290.5575 0.2556\n378.5789 2.0327\n402.8184 1.0011\n434.3634 2.2664\n444.3164 1.4671\n548.4329 2.0578\n612.8604 43.6031\n629.7858 2.2167\n650.0305 6.5257\n753.0360 2.6196\n822.5319 16.9170\n870.9434 0.7142\n891.3100 11.9195\n914.5521 8.4927\n923.1266 4.8128\n991.6154 32.2362\n1031.9815 2.7825\n1053.5627 19.0467\n1071.8073 1.1501\n1084.3089 21.7018\n1104.2093 32.0345\n1139.4269 6.1306\n1152.0942 23.9553\n1187.9192 5.0179\n1253.3827 5.3896\n1263.7938 11.1971\n1270.3785 5.1941\n1309.9415 2.9831\n1333.4570 9.6739\n1356.9821 1.3452\n1361.9283 3.1336\n1363.7790 4.8349\n1390.3001 7.3877\n1401.2222 1.9850\n1422.1066 0.6186\n1442.7149 1.0224\n1499.2439 9.0093\n1507.3625 0.7294\n1514.3124 0.4956\n1522.6847 1.3040\n1530.9289 6.7578\n1535.5385 2.2548\n1539.5085 4.4496\n1801.3960 351.8788\n3019.1975 11.7367\n3035.0303 11.1900\n3037.9117 39.5891\n3043.5214 4.4220\n3043.9991 44.0279\n3048.9990 3.1453\n3060.1487 22.5530\n3064.3892 25.4974\n3079.6923 11.8181\n3084.7381 17.6728\n3105.1536 33.6085\n3109.9810 67.0171\n3117.2731 37.0468\n3118.3914 15.3160"
rotational.constants:"2.14824 GHz\n0.63059 GHz\n0.51815 GHz"
software:"Gaussian 09, Revision C.01"
contributor:"Daniel Du"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C201991539): 184 ms
reading 24 atoms
ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false
1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.
Default Van der Waals type for model set to Babel
24 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 12 ms
Script completed
Jmol script terminated
__Exporter exportScale: 10
__Exporter exportScale: 10
- This display requires that your web browser be capable of using Javascript and HTML5 and / or WebGL..
- Display via JSmol: JavaScript-Based Molecular Viewer From Jmol. Information on JSmol. it's licensing, and it's source can be found on the JSmol website.
- Uasge hints:
- drag with left mouse button to rotate species.
- right click (or control left click) for options menu.
- use mouse wheel to zoom.
- More user documentation can be found on the Jmol wiki site. JSmol is a port of Jmol to Javascript, so the documentation for Jmol is also applicable to this application.
Use or mention of technologies or programs in this web site is not intended to imply recommendation or endorsement by the National Institute of Standards and Technology, nor is it intended to imply that these items are necessarily the best available for the purpose
IR frequencies derived from structure calulation
IR frequencies derived from the computation which produced the structure are shown in the plot below. These data are not adjusted for any expected biases in the computational method.
Notice: A plot could not be displayed here becuse plotting data currently requires a JavaScript and HTML 5 canvas enabled browser.
250
500
750
1000
1250
1500
1750
2000
2250
2500
2750
3000
0
50
100
150
200
250
300
350
400
Frequency (cm-1)
Intensity (km/mol)
The interactive plot requires a browser with JavaScript and HTML 5 canvas support.
Select a region with data to zoom. Select a region with no data or click the mouse on the plot to revert to the orginal display.
Moving the mouse pointer over or near a line will display the coordinates of the peak. The number of digits shown do not reflect the uncertainty of the value.
The following components were used in generating the plot:
- jQuery
- jQuery UI
- Flot
- Plugins for Flot:
- Resize (distributed with Flot)
- Selection (distributed with Flot)
- Axis labels
Additonal code used was developed at NIST: plot-data.js.
Use or mention of technologies or programs in this web site is not intended to imply recommendation or endorsement by the National Institute of Standards and Technology, nor is it intended to imply that these items are necessarily the best available for the purpose.
Note: Numeric values for the IR frequencies are avialable in the SD file.
Additional information about this structure
| Owner: | Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Computation date: | 2012-08-01 |
| Contributor(s): | Daniel Du |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision C.01 |
| Electronic energy: | -786.709785612 hartree |
| Dipole moment: | 4.3837 debye |
| Rotational constants: | 2.14824 GHz 0.63059 GHz 0.51815 GHz |