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Properties

Number of atoms	44
Weight	363.1174 amu
Total energy	-1112.769 Hartree
Zero-point energy	217.5485 Kcal/mol
Scaling factor	multiple (3)
Method	UB3LYP
State	2-A"
Solo hydrogens	2
Duo hydrogens	0
Trio hydrogens	9
Quartet hydrogens	4
Quintet hydrogens	0
CH2	0
CHx	0

Reference(s)

• Mackie, C.J., Peeters, E., Bauschlicher, Jr., C.W., Cami, J., "Characterizing the Infrared Spectra of Small, Neutral, Fully Dehydrogenated Polycyclic Aromatic Hydrocarbons", 2015, ApJ, 799, 131 doi:10.1088/0004-637x/799/2/131

Comment(s)

• # becke3lyp/4-31G opt=tight freq int=grid=ultrafine
  # iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

History

• v3.00 Aug 18, 2017:
  - 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