Browse Selection 0 Download Tools Results 0 — Help

Properties

Number of atoms	60
Weight	720 amu
Total energy	-2286.174 Hartree
Zero-point energy	235.2799 Kcal/mol
Scaling factor	0.9777
Method	RB3LYP
State	1-AG
Solo hydrogens	0
Duo hydrogens	0
Trio hydrogens	0
Quartet hydrogens	0
Quintet hydrogens	0
CH2	0
CHx	0

Reference(s)

• Bauschlicher, C.W., "The Infrared Spectra of Nonplanar Polycyclic Aromatic Hydrocarbons with Five- or Seven-Membered Rings", 2015, Chem. Phys., 448, 43 doi:10.1016/j.chemphys.2015.01.002

Comment(s)

• # becke3lyp/chkbas freq geom=check guess=check
  # int=(grid=ultrafine iop(5/22=1012,5/37=1)

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