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uid 100028
parent 273
position 1
series C14H9CN (2) C14H9CN (3) C14H9CN (3) C14H9CN (4) C14H9CN (9) C14H9NC (1) C14H9NC (2) C14H9NC (4) C14H9NC (9)

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

Details

Properties

Number of atoms 25
Weight 203.0735 amu
Total energy -631.6507 Hartree
Zero-point energy 120.9073 Kcal/mol
Method B3LYP/N07D
State cs
Solo hydrogens 0
Duo hydrogens 2
Trio hydrogens 3
Quartet hydrogens 4
Quintet hydrogens 0
CH 0
CH2 0
CH3 0
smiles c12c3c(ccc1c(ccc2)C#N)cccc3

Reference(s)

Comment(s)

History


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