Structure for Heptane
- Uasge hints:
- drag with left mouse button to rotate species.
- right click (or control left click) for options menu.
- use mouse wheel to zoom.
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.
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 UI
- Plugins for Flot:
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.
|Computational software:||Gaussian 09, Revision D.01
|Electronic energy:||-276.397871449 hartree
|Dipole moment:||0.0458 debye
|Rotational constants:||8.13354 GHz