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Properties

Number of atoms	72
Weight	666.1409 amu
Total energy	-2066.036 Hartree
Zero-point energy	338.8683 Kcal/mol
Scaling factor	multiple (3)
Method	UB3LYP
State	2-BG
Solo hydrogens	6
Duo hydrogens	12
Trio hydrogens	0
Quartet hydrogens	0
Quintet hydrogens	0
CH2	0
CHx	0

Reference(s)

• Bauschlicher, Jr., C.W., Bakes, E.L.O., "Infrared Spectra of Polycyclic Aromatic Hydrocarbons (PAHs)", 2000, Chem. Phys., 262, 285 doi:10.1016/s0301-0104(00)00310-4
• Ricca, A., Bauschlicher, Jr., C.W., Boersma, C., Tielens, A.G.G.M., Allamandola, L.J., "The Infrared Spectroscopy of Compact Polycyclic Aromatic Hydrocarbons Containing Up To 384 Carbons", 2012, ApJ, 754, 75 doi:10.1088/0004-637x/754/1/75

Comment(s)

• #becke3lyp/4-31G freq geom=check guess=check
  # scf=(novaracc,conver=8 int=(grid=ultrafine)

History

• v3.20 Sep 12, 2019:
  - comment updated
  
• v3.00 Aug 18, 2017:
  - properties updated
  - transitions updated
  - vibrations updated
  - comment updated
  
• 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