An older version of the theoretical database is currently selected, click here to switch to the latest
You need a browser with JavaScript support in order to view the molecule in 3D
uid 400
scaling factor multiple (3)

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

Details

Properties

Number of atoms 21
Weight 161.0602 amu
Total energy -536.1614 Hartree
Zero-point energy 103.8871 Kcal/mol
Scaling factor multiple (3)
Method UB3LYP
State 2-A
Solo hydrogens 2
Duo hydrogens 0
Trio hydrogens 0
Quartet hydrogens 4
Quintet hydrogens 0
CH2 0
CHx 1

Reference(s)

Comment(s)

History


You are kindly asked to consider the following references for citation when using the database:


3,139 species present in version 3.00 of the theoretical database (Aug 18, 2017)