Practical Details -- How to Visualize Vibrational Modes

Format JCAMP files for spectral range selections [See a full PDF version]

• ##TITLE= Acetophenone
  ##JCAMP-DX= 4.24 $$Exported GRAMS Data File
  ##DATA TYPE= INFRARED SPECTRUM
  ##ORIGIN=EPA-IR VAPOR PHASE LIBRARY
  ##OWNER=NIST OSRD
  ...................................
  ##CAS REGISTRY NO=98-86-2
  ##MOLFORM=C 8 H 8 O
  ...................................
  ##$ASSIGNMENT TYPE= CHIME
  ##$CHIME TARGET= MOLECULE
  ##PEAK ASSIGNMENT= (XYWA)
  (3100, -1, 30, <load "3198.xyz"; select *;
  wireframe 40; animation on>)
  (3068, -1, 10, <load "3190.xyz"; select *;
  wireframe 40; animation on>)
  
• ...................................
• (2400, -1, 2000, <load "acetoph.pdb"; spacefill off; wireframe 40;
  color bonds none; color atoms cpk>)
  
• ##XYDATA= (X++(Y..Y))
  500 1501308335 1598526705 1663297352 1592098365 1592098365
• ...................................
• ##END=

Format of XYZ files [See a full PDF version]

• 17
  *
  C -3.306 .055 .148
  C -3.316 1.449 -.155
  C -2.112 2.154 .119
  C -.898 1.468 -.061
  C -.880 .068 .033
  C -2.094 -.634 -.094
  
• ...............................

HTML <EMBED> tags to input XYZ and JCAMP files [See a full PDF version]

• <TD ALIGN="CENTER"><FONT COLOR="#ffff80">Molecule Display Window<BR>
  (default is sym C-H str)</FONT></TD>
  <TD><EMBED SRC="acetoph.pdb" BACKGROUND="[255,251,221]" display3d="ball&stick"
  animfps="10" startanim="true" WIDTH="400" HEIGHT="200" ALIGN="BOTTOM" frank="false"
  animmode="loop" NAME="MOLECULE"></TD></TR>
  <TR>
  <TD ALIGN="CENTER"><FONT COLOR="#ffff80">Spectral Display Window</FONT></TD>
  <TD><EMBED SRC="acetop1.dx" jcamp_revplot="true" WIDTH="400" HEIGHT="250" ALIGN=
  "LEFT"></TD></TR>
  </TABLE>

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