Structures and Other Properties of Polyynes and their Isomers: Theoretical and Experimental Results - Polyynes: Synthesis, Properties, and Applications - page 399

TABLE 17.39
Three Strongest Vibrational Frequencies of 10O1(s) and 10O2(s) (All This
Work)

Molecule F2 F3 F5 F7 F13 F14

10O1(s) 3465 - - - 601 601

- [335]R - - - [92]R [92]R

10O2(s) - 2230 2072 1804 - -

- - [922]R [5852]R [392]R - -

- - - - - - -

TABLE 17.40
Selected Values of the UV Absorption Spectra of 10O1(s)

- - - - - - - Reference

[102] a

l max 226 238 250 - - -

- (0.33) (0.7) (1.0) - - - -

[102] b

l max 227.5 239 251.5 - - -

[103] c l max 211 217.3 227.7 238.7 244.2 251.3

- (3.3) (10.6) (30.8) (74.6) (13.1) (100) -

[134] b

l max 227.5 237.6 251.4 - - -

[2] d l max 218 227 239 251 - -

[2] a

l max 218 227 239 251 - -

[2] b

l max 218 227 239 251 - -

a In methanol.
b In hexane.
c In n-pentane at 25 C.
d In acetonitrile.

TABLE 17.41
Relative SCF Energies, Zero Point Vibrational Energies (ZPVE), and Dipole
Moments of C 12 H 2 Molecules (All This Work)

E SCF (kJ mol 1 ) ZPVE (kJ mol 1 )

Molecule Dipole (debye)

12O1(s) 0.00 201.69 0.00

12O2(s) 616.8 197.93 11.01

Note: E SCF of 12O1(s) ¼ 458.234937 hartree (this work).