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Properties

Number of atoms	21
Weight	142.0782 amu
Total energy	-424.9372 Hartree
Zero-point energy	109.981 Kcal/mol
Scaling factor	multiple (3)
Method	UB3LYP
State	2-A
Solo hydrogens	0
Duo hydrogens	0
Trio hydrogens	3
Quartet hydrogens	4
Quintet hydrogens	0
CH	0
CH2	0
CH3	3

Reference(s)

• Bauschlicher, Jr., Langhoff, S.R., "Infrared Spectra of Polycyclic Aromatic Hydrocarbons: Methyl Substitution and Loss of H", 1998, Chem. Phys., 234, 79 doi:10.1016/s0301-0104(98)00140-2
• Bauschlicher, C.W., Langhoff, S.R., "The Calculation of Accurate Harmonic Frequencies of Large Molecules: The Polycyclic Aromatic Hydrocarbons, A Case Study", 1997, Spectrochim. Acta A, 53, 1225 doi:10.1016/s1386-1425(97)00022-x

Comment(s)

• #b3lyp/6-31G* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

History

• v4.00 Jun 27, 2024:
  - properties updated
  - transitions updated
  - geometry updated
  - vibrations updated
  - comment updated
  
• 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
  

• Bauschlicher, Jr., C.W., Ricca, A., Boersma, C., Allamandola, L.J., "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
• Boersma, C., Bauschlicher, Jr., C.W., Ricca, A., Mattioda, A.L., Cami, J., Peeters, E., Sánchez de Armas, F., Puerta Saborido, G., Hudgins, D.M., Allamandola, L.J., "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
• Ricca, A., Boersma, C., Maragkoudakis, A., Roser, J.E., Shannon, M.J., Allamandola, L.J., Bauschlicher Jr., C.W., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 4.00, SOFTWARE TOOLS, WEBSITE, AND DOCUMENTATION", The Astrophysical Journal Supplement Series, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS