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uid 100005

TransitionsLeft-clk & drag: Zoom; Right-clk: reset

Details

Properties

Number of atoms 16
Weight 117.0578 amu
Total energy -363.7396 Hartree
Zero-point energy 81.28005 Kcal/mol
Method B3LYP/N07D
State cs
Solo hydrogens 0
Duo hydrogens 1
Trio hydrogens 0
Quartet hydrogens 1
Quintet hydrogens 0
CH 0
CH2 8
CH3 0
smiles [nH]1c2c(cc1)cccc2

Reference(s)

Comment(s)

History


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45 species present in version 1.00 of the anharmonic database (Jul 1, 2026)