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Properties

Number of atoms	21
Weight	142.0782 amu
Total energy	-424.6631 Hartree
Zero-point energy	111.4953 Kcal/mol
Scaling factor	multiple (3)
Method	RB3LYP
State	1-A
Solo hydrogens	1
Duo hydrogens	0
Trio hydrogens	3
Quartet hydrogens	4
Quintet hydrogens	0
CH2	2
CHx	0

Reference(s)

• Bauschlicher, Jr., C.W., 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)

• # becke3lyp/4-31G freq scfcyc=255 scf=(novaracc,conver=8)
  # int=(grid ultrafine) iop(5/22=1012,5/37=

History

• 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