Browse Selection 0 Download Tools Results 0 — Help

Properties

Number of atoms	18
Weight	158.0368 amu
Total energy	-534.0739 Hartree
Zero-point energy	81.9066 Kcal/mol
Scaling factor	0.958
Method	UB3LYP
State	C1
Solo hydrogens	0
Duo hydrogens	2
Trio hydrogens	0
Quartet hydrogens	4
Quintet hydrogens	0
CH2	0
CHx	0

Reference(s)

• Hudgins, D.M., Bauschlicher, Jr., C.W., Allamandola, L.J., Fetzer, J.C., "Infrared Spectroscopy of Matrix Isolated Polycyclic Aromatic Hydrocarbon Ions. 5. PAHs Incorporating a Cyclopentadienyl Ring", 2000, J. Phys. Chem. A, 104, 3655 doi:10.1021/jp993940i

Comment(s)

• 1,4 dioxo cation

History

• v2.00 Oct 29, 2013:
  - vibrations updated
  
• v1.32 Jun 01, 2013:
  - properties updated
  - transitions updated
  - geometry updated
  - vibrations updated
  
• v1.11 Apr 16, 2010:
  - properties updated
  - transitions updated
  
• v1.10 Oct 14, 2009:
  - properties updated
  - transitions updated
  
• v1.00 Dec 02, 2008:
  - added
  

• C.W. Bauschlicher, Jr., A. Ricca, C. Boersma, L.J. Allamandola, "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 3.00 WITH UPDATED CONTENT AND THE INTRODUCTION OF MULTIPLE SCALING FACTORS", The Astrophysical Journal Supplement Series, 234, 32, 2018 10.3847/1538-4365/aaa019 — BibTeX - RIS
• C. Boersma, C.W. Bauschlicher, Jr., A. Ricca, A.L. Mattioda, J. Cami, E. Peeters, F. Sánchez de Armas, G. Puerta Saborido, D.M. Hudgins, and L.J. Allamandola, "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE VERSION 2.00: UPDATED CONTENT, WEBSITE AND ON/OFFLINE TOOLS", The Astrophysical Journal Supplement Series, 211, 8, 2014 10.1088/0067-0049/211/1/8 — BibTeX - RIS
• Mattioda, A. L., Hudgins, D. M., Boersma, C., Ricca, A., Peeters, E., Cami, J., Sánchez de Armas, F., Puerta Saborido, G., Bauschlicher, C. W., J., and Allamandola, L. J. "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: THE LABORATORY SPECTRA", The Astrophysical Journal Supplement Series, 251, 22, 2020 10.3847/1538-4365/abc2c8 — BibTeX - RIS