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uid 100015
parent 100000
position 1
series C6H5CN (1)

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

Details

Properties

Number of atoms 13
Weight 103.0422 amu
Total energy -324.4057 Hartree
Zero-point energy 61.75697 Kcal/mol
Method B3LYP/N07D
State c2v
Solo hydrogens 0
Duo hydrogens 0
Trio hydrogens 0
Quartet hydrogens 0
Quintet hydrogens 5
CH 0
CH2 0
CH3 0
smiles [C-]#[N]c1ccccc1

Reference(s)

Comment(s)

History


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