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uid 100009
parent 265
position 9
series C14H9CN (2) C14H9CN (3) C14H9CN (9) C14H9NC (2) C14H9NC (3)

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

Details

Properties

Number of atoms 25
Weight 203.0735 amu
Total energy -631.611 Hartree
Zero-point energy 120.4046 Kcal/mol
Method B3LYP/N07D
State c1
Solo hydrogens 1
Duo hydrogens 0
Trio hydrogens 0
Quartet hydrogens 8
Quintet hydrogens 0
CH 0
CH2 0
CH3 0
smiles [C-]#[N]c1c2c(cc3c1cccc3)cccc2

Reference(s)

Comment(s)

History


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