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uid 100022
parent 334
position 9
series C16H9CN (1) C16H9CN (2) C16H9NC (1) C16H9NC (2) C16H9NC (9)

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

Details

Properties

Number of atoms 27
Weight 227.0735 amu
Total energy -707.8727 Hartree
Zero-point energy 128.8679 Kcal/mol
Method B3LYP/N07D
State c1
Solo hydrogens 1
Duo hydrogens 2
Trio hydrogens 6
Quartet hydrogens 0
Quintet hydrogens 0
CH 0
CH2 0
CH3 0
smiles c12c3c4c(cc1cccc2ccc3ccc4)C#N

Reference(s)

Comment(s)

History


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